2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide

C11H19N5OS — CID 2383058

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1
InChIInChI=1S/C11H19N5OS/c1-16(8-5-3-2-4-6-8)9(17)7-18-11-13-10(12)14-15-11/h8H,2-7H2,1H3,(H3,12,13,14,15)
InChIKeyILQDWZDZCSHLPM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.27
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 2383058) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID2383058
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1
InChIInChI=1S/C11H19N5OS/c1-16(8-5-3-2-4-6-8)9(17)7-18-11-13-10(12)14-15-11/h8H,2-7H2,1H3,(H3,12,13,14,15)
InChIKeyILQDWZDZCSHLPM-UHFFFAOYSA-N
XLogP1.27
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 2383058) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide is CN(C(=O)CSc1n[nH]c(N)n1)C1CCCCC1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is ILQDWZDZCSHLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-16(8-5-3-2-4-6-8)9(17)7-18-11-13-10(12)14-15-11/h8H,2-7H2,1H3,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 269.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 2383058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).