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

C13H21N5OS — CID 60732989

IUPAC2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(N)n1C)C1=CCCCC1
InChIInChI=1S/C13H21N5OS/c1-3-18(10-7-5-4-6-8-10)11(19)9-20-13-16-15-12(14)17(13)2/h7H,3-6,8-9H2,1-2H3,(H2,14,15)
InChIKeyNZZFBYZFQJVKPL-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.80
Rot. Bonds5

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

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide (PubChem CID 60732989) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
PubChem CID60732989
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(N)n1C)C1=CCCCC1
InChIInChI=1S/C13H21N5OS/c1-3-18(10-7-5-4-6-8-10)11(19)9-20-13-16-15-12(14)17(13)2/h7H,3-6,8-9H2,1-2H3,(H2,14,15)
InChIKeyNZZFBYZFQJVKPL-UHFFFAOYSA-N
XLogP1.80
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide (CID 60732989) is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide is CCN(C(=O)CSc1nnc(N)n1C)C1=CCCCC1.
What is the InChIKey of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The InChIKey is NZZFBYZFQJVKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-3-18(10-7-5-4-6-8-10)11(19)9-20-13-16-15-12(14)17(13)2/h7H,3-6,8-9H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide has a molecular weight of 295.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide is sourced from PubChem (CID 60732989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).