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

C21H23N5OS — CID 654419

IUPAC2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1
InChIInChI=1S/C21H23N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-22-14-12-16)26(21)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,23,27)
InChIKeyLXZXEBNDEQGEPY-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.58
Rot. Bonds6

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

2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (PubChem CID 654419) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
PubChem CID654419
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1
InChIInChI=1S/C21H23N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-22-14-12-16)26(21)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,23,27)
InChIKeyLXZXEBNDEQGEPY-UHFFFAOYSA-N
XLogP4.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide (CID 654419) is 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1.
What is the InChIKey of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is LXZXEBNDEQGEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-22-14-12-16)26(21)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,23,27).
What are the key properties of 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide?
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 393.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).