2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C19H18N6OS — CID 1169099

IUPAC2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(Cn2cnc3ccccc32)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C19H18N6OS/c1-24-17(11-25-13-20-15-9-5-6-10-16(15)25)22-23-19(24)27-12-18(26)21-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,26)
InChIKeyQTNUWPPQVBHTEB-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.94
Rot. Bonds6

About 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 1169099) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID1169099
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(Cn2cnc3ccccc32)nnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C19H18N6OS/c1-24-17(11-25-13-20-15-9-5-6-10-16(15)25)22-23-19(24)27-12-18(26)21-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,26)
InChIKeyQTNUWPPQVBHTEB-UHFFFAOYSA-N
XLogP2.94
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 1165998
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126353391
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1176792
methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23800677
3-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 5009762
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4878249
2-[[5-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 4840204
N-(4-chlorophenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3557119
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 1169099) is 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(Cn2cnc3ccccc32)nnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is QTNUWPPQVBHTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-24-17(11-25-13-20-15-9-5-6-10-16(15)25)22-23-19(24)27-12-18(26)21-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,26).
What are the key properties of 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 378.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1169099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).