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

C16H21N5OS — CID 974815

IUPAC2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESNc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C16H21N5OS/c17-15-19-20-16(21(15)13-9-5-2-6-10-13)23-11-14(22)18-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H2,17,19)(H,18,22)
InChIKeyXRHNKYSIZYTHSB-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.39
Rot. Bonds5

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

2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (PubChem CID 974815) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
PubChem CID974815
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
SMILESNc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C16H21N5OS/c17-15-19-20-16(21(15)13-9-5-2-6-10-13)23-11-14(22)18-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H2,17,19)(H,18,22)
InChIKeyXRHNKYSIZYTHSB-UHFFFAOYSA-N
XLogP2.39
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide (CID 974815) is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is Nc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
The InChIKey is XRHNKYSIZYTHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c17-15-19-20-16(21(15)13-9-5-2-6-10-13)23-11-14(22)18-12-7-3-1-4-8-12/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H2,17,19)(H,18,22).
What are the key properties of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide?
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 974815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).