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

C12H21N5OS — CID 2341317

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide
SMILESNc1nc(SCC(=O)NC2CCCCCCC2)n[nH]1
InChIInChI=1S/C12H21N5OS/c13-11-15-12(17-16-11)19-8-10(18)14-9-6-4-2-1-3-5-7-9/h9H,1-8H2,(H,14,18)(H3,13,15,16,17)
InChIKeyJIGPCNQIFIWQML-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.71
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide (PubChem CID 2341317) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide
PubChem CID2341317
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide
SMILESNc1nc(SCC(=O)NC2CCCCCCC2)n[nH]1
InChIInChI=1S/C12H21N5OS/c13-11-15-12(17-16-11)19-8-10(18)14-9-6-4-2-1-3-5-7-9/h9H,1-8H2,(H,14,18)(H3,13,15,16,17)
InChIKeyJIGPCNQIFIWQML-UHFFFAOYSA-N
XLogP1.71
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.71
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-cyclooctylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide (CID 2341317) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide is Nc1nc(SCC(=O)NC2CCCCCCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide?
The InChIKey is JIGPCNQIFIWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c13-11-15-12(17-16-11)19-8-10(18)14-9-6-4-2-1-3-5-7-9/h9H,1-8H2,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclooctylacetamide has a molecular weight of 283.40 g/mol, XLogP of 1.71, 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-cyclooctylacetamide is sourced from PubChem (CID 2341317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).