2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C16H19ClN4OS — CID 1086725

IUPAC2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)NC1CCCCC1
InChIInChI=1S/C16H19ClN4OS/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)23-10-14(22)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H,19,20,21)
InChIKeyUVEWYFMDSTYUHJ-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.67
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 1086725) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID1086725
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC Name2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1n[nH]c(-c2ccccc2Cl)n1)NC1CCCCC1
InChIInChI=1S/C16H19ClN4OS/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)23-10-14(22)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H,19,20,21)
InChIKeyUVEWYFMDSTYUHJ-UHFFFAOYSA-N
XLogP3.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 1086725) is 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)NC1CCCCC1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is UVEWYFMDSTYUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c17-13-9-5-4-8-12(13)15-19-16(21-20-15)23-10-14(22)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H,19,20,21).
What are the key properties of 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 350.88 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 1086725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).