2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H12ClN5OS — CID 860734

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5OS/c16-11-1-3-12(4-2-11)21-14(10-5-7-18-8-6-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)
InChIKeyAKJYJPFUPCNNMH-UHFFFAOYSA-N
MW345.82 g/mol
LogP2.56
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 860734) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID860734
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5OS/c16-11-1-3-12(4-2-11)21-14(10-5-7-18-8-6-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22)
InChIKeyAKJYJPFUPCNNMH-UHFFFAOYSA-N
XLogP2.56
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 860734) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AKJYJPFUPCNNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c16-11-1-3-12(4-2-11)21-14(10-5-7-18-8-6-10)19-20-15(21)23-9-13(17)22/h1-8H,9H2,(H2,17,22).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 345.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 860734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).