2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide

C16H21N5OS — CID 646068

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H21N5OS/c17-21-11-18-20-16(21)23-10-15(22)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,11-12H,1-5,10,17H2,(H,19,22)
InChIKeyARPAKTGFQWWJDV-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.77
Rot. Bonds5

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide (PubChem CID 646068) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide
PubChem CID646068
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H21N5OS/c17-21-11-18-20-16(21)23-10-15(22)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,11-12H,1-5,10,17H2,(H,19,22)
InChIKeyARPAKTGFQWWJDV-UHFFFAOYSA-N
XLogP2.77
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide (CID 646068) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide is Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide?
The InChIKey is ARPAKTGFQWWJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c17-21-11-18-20-16(21)23-10-15(22)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,11-12H,1-5,10,17H2,(H,19,22).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide has a molecular weight of 331.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyclohexylphenyl)acetamide is sourced from PubChem (CID 646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).