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

C11H19N5OS — CID 2339775

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
SMILESNc1nc(SCC(=O)NC2CCCCCC2)n[nH]1
InChIInChI=1S/C11H19N5OS/c12-10-14-11(16-15-10)18-7-9(17)13-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16)
InChIKeyRZBFOUIQGSWZOU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.32
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide (PubChem CID 2339775) 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-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
PubChem CID2339775
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
SMILESNc1nc(SCC(=O)NC2CCCCCC2)n[nH]1
InChIInChI=1S/C11H19N5OS/c12-10-14-11(16-15-10)18-7-9(17)13-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16)
InChIKeyRZBFOUIQGSWZOU-UHFFFAOYSA-N
XLogP1.32
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
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-cycloheptylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide (CID 2339775) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide is Nc1nc(SCC(=O)NC2CCCCCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The InChIKey is RZBFOUIQGSWZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c12-10-14-11(16-15-10)18-7-9(17)13-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide has a molecular weight of 269.37 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 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-cycloheptylacetamide is sourced from PubChem (CID 2339775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).