2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C17H17N5OS — CID 2574472

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C17H17N5OS/c1-18-15(23)12-24-17-21-20-16(14-7-9-19-10-8-14)22(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,23)
InChIKeyUPYWPZCZESFXOV-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.23
Rot. Bonds6

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 2574472) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID2574472
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C17H17N5OS/c1-18-15(23)12-24-17-21-20-16(14-7-9-19-10-8-14)22(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,23)
InChIKeyUPYWPZCZESFXOV-UHFFFAOYSA-N
XLogP2.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 2574472) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is UPYWPZCZESFXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-18-15(23)12-24-17-21-20-16(14-7-9-19-10-8-14)22(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,23).
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 339.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2574472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).