2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H13N7OS — CID 47772460

IUPAC2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCn1c(SCc2cc(=O)n3[nH]c(N)nc3n2)nc2ccccc21
InChIInChI=1S/C14H13N7OS/c1-20-10-5-3-2-4-9(10)17-14(20)23-7-8-6-11(22)21-13(16-8)18-12(15)19-21/h2-6H,7H2,1H3,(H3,15,16,18,19)
InChIKeyXVRMNVNTRUDFHS-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.18
Rot. Bonds3

About 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 47772460) has the molecular formula C14H13N7OS and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID47772460
Molecular FormulaC14H13N7OS
Molecular Weight327.37 g/mol
Exact Mass327.09
IUPAC Name2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCn1c(SCc2cc(=O)n3[nH]c(N)nc3n2)nc2ccccc21
InChIInChI=1S/C14H13N7OS/c1-20-10-5-3-2-4-9(10)17-14(20)23-7-8-6-11(22)21-13(16-8)18-12(15)19-21/h2-6H,7H2,1H3,(H3,15,16,18,19)
InChIKeyXVRMNVNTRUDFHS-UHFFFAOYSA-N
XLogP1.18
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 47772460) is 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cn1c(SCc2cc(=O)n3[nH]c(N)nc3n2)nc2ccccc21.
What is the InChIKey of 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XVRMNVNTRUDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS/c1-20-10-5-3-2-4-9(10)17-14(20)23-7-8-6-11(22)21-13(16-8)18-12(15)19-21/h2-6H,7H2,1H3,(H3,15,16,18,19).
What are the key properties of 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 327.37 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 47772460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).