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

C16H21N5OS — CID 7977553

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide
SMILESNn1cnnc1SCC(=O)N(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H21N5OS/c17-20-12-18-19-16(20)23-11-15(22)21(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11,17H2
InChIKeyDDFCMEDFPVUPAX-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.45
Rot. Bonds5

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide (PubChem CID 7977553) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide
PubChem CID7977553
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide
SMILESNn1cnnc1SCC(=O)N(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H21N5OS/c17-20-12-18-19-16(20)23-11-15(22)21(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11,17H2
InChIKeyDDFCMEDFPVUPAX-UHFFFAOYSA-N
XLogP2.45
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-cyclohexyl-N-phenylacetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide (CID 7977553) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide is Nn1cnnc1SCC(=O)N(c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide?
The InChIKey is DDFCMEDFPVUPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c17-20-12-18-19-16(20)23-11-15(22)21(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11,17H2.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-phenylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 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-cyclohexyl-N-phenylacetamide is sourced from PubChem (CID 7977553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).