3,5-Diamino-1,2,4-triazole

Introduction

CAS No. :	1455-77-2	MDL No. :	MFCD00005233
Formula :	C2H5N5	Boiling Point :	-
Linear Structure Formula :	(NH2)2C2HN3	InChI Key :	PKWIYNIDEDLDCJ-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	15078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	25.19
TPSA :	93.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.52
Log Po/w (XLOGP3) :	-0.71
Log Po/w (WLOGP) :	-1.01
Log Po/w (MLOGP) :	-1.84
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	28.9 mg/ml ; 0.291 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	16.4 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	85.5 mg/ml ; 0.863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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