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

C13H19N5OS — CID 43212980

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
SMILESNc1nc(SCC(=O)N(C2=CCCCC2)C2CC2)n[nH]1
InChIInChI=1S/C13H19N5OS/c14-12-15-13(17-16-12)20-8-11(19)18(10-6-7-10)9-4-2-1-3-5-9/h4,10H,1-3,5-8H2,(H3,14,15,16,17)
InChIKeyRGGVOTBZUSVZIZ-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.93
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide (PubChem CID 43212980) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
PubChem CID43212980
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
SMILESNc1nc(SCC(=O)N(C2=CCCCC2)C2CC2)n[nH]1
InChIInChI=1S/C13H19N5OS/c14-12-15-13(17-16-12)20-8-11(19)18(10-6-7-10)9-4-2-1-3-5-9/h4,10H,1-3,5-8H2,(H3,14,15,16,17)
InChIKeyRGGVOTBZUSVZIZ-UHFFFAOYSA-N
XLogP1.93
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.93
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-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide (CID 43212980) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide is Nc1nc(SCC(=O)N(C2=CCCCC2)C2CC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The InChIKey is RGGVOTBZUSVZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c14-12-15-13(17-16-12)20-8-11(19)18(10-6-7-10)9-4-2-1-3-5-9/h4,10H,1-3,5-8H2,(H3,14,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide has a molecular weight of 293.40 g/mol, XLogP of 1.93, 5 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-(cyclohexen-1-yl)-N-cyclopropylacetamide is sourced from PubChem (CID 43212980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).