5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C13H10N6S — CID 6459104

IUPAC5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1cn2nc(SCc3ccccc3)nc2nc1N
InChIInChI=1S/C13H10N6S/c14-6-10-7-19-12(16-11(10)15)17-13(18-19)20-8-9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,15,16,17,18)
InChIKeyDUGDBNFJCAWWJZ-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.87
Rot. Bonds3

About 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 6459104) has the molecular formula C13H10N6S and a molecular weight of 282.33 g/mol. Its IUPAC name is 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID6459104
Molecular FormulaC13H10N6S
Molecular Weight282.33 g/mol
Exact Mass282.07
IUPAC Name5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1cn2nc(SCc3ccccc3)nc2nc1N
InChIInChI=1S/C13H10N6S/c14-6-10-7-19-12(16-11(10)15)17-13(18-19)20-8-9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,15,16,17,18)
InChIKeyDUGDBNFJCAWWJZ-UHFFFAOYSA-N
XLogP1.87
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 6459104) is 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#Cc1cn2nc(SCc3ccccc3)nc2nc1N.
What is the InChIKey of 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is DUGDBNFJCAWWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6S/c14-6-10-7-19-12(16-11(10)15)17-13(18-19)20-8-9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,15,16,17,18).
What are the key properties of 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 282.33 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 6459104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).