2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H16FN7S — CID 162665362

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cccc(F)c2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C20H16FN7S/c1-12-9-18(23-14-6-4-5-13(21)10-14)28-19(22-12)26-20(27-28)29-11-17-24-15-7-2-3-8-16(15)25-17/h2-10,23H,11H2,1H3,(H,24,25)
InChIKeyXXLWXBUCDLJJRI-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.48
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162665362) has the molecular formula C20H16FN7S and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162665362
Molecular FormulaC20H16FN7S
Molecular Weight405.46 g/mol
Exact Mass405.12
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cccc(F)c2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIInChI=1S/C20H16FN7S/c1-12-9-18(23-14-6-4-5-13(21)10-14)28-19(22-12)26-20(27-28)29-11-17-24-15-7-2-3-8-16(15)25-17/h2-10,23H,11H2,1H3,(H,24,25)
InChIKeyXXLWXBUCDLJJRI-UHFFFAOYSA-N
XLogP4.48
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine 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-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162665362) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cccc(F)c2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XXLWXBUCDLJJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7S/c1-12-9-18(23-14-6-4-5-13(21)10-14)28-19(22-12)26-20(27-28)29-11-17-24-15-7-2-3-8-16(15)25-17/h2-10,23H,11H2,1H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 405.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162665362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).