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

C12H21N5OS — CID 7845286

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
SMILESCc1nnc(SCC(=O)NC2CCCCCC2)n1N
InChIInChI=1S/C12H21N5OS/c1-9-15-16-12(17(9)13)19-8-11(18)14-10-6-4-2-3-5-7-10/h10H,2-8,13H2,1H3,(H,14,18)
InChIKeyURLHKSHFTRGAIH-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.23
Rot. Bonds4

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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide (PubChem CID 7845286) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
PubChem CID7845286
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
SMILESCc1nnc(SCC(=O)NC2CCCCCC2)n1N
InChIInChI=1S/C12H21N5OS/c1-9-15-16-12(17(9)13)19-8-11(18)14-10-6-4-2-3-5-7-10/h10H,2-8,13H2,1H3,(H,14,18)
InChIKeyURLHKSHFTRGAIH-UHFFFAOYSA-N
XLogP1.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide (CID 7845286) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide is Cc1nnc(SCC(=O)NC2CCCCCC2)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The InChIKey is URLHKSHFTRGAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-9-15-16-12(17(9)13)19-8-11(18)14-10-6-4-2-3-5-7-10/h10H,2-8,13H2,1H3,(H,14,18).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide has a molecular weight of 283.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide is sourced from PubChem (CID 7845286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).