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

C20H24N4O2S — CID 18091558

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C20H24N4O2S/c25-18(24(17-11-12-17)16-9-5-2-6-10-16)14-27-20-22-21-19(26)23(20)13-15-7-3-1-4-8-15/h1,3-4,7-9,17H,2,5-6,10-14H2,(H,21,26)
InChIKeyGWYUNQCVFIOJQF-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.16
Rot. Bonds7

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

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide (PubChem CID 18091558) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
PubChem CID18091558
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C20H24N4O2S/c25-18(24(17-11-12-17)16-9-5-2-6-10-16)14-27-20-22-21-19(26)23(20)13-15-7-3-1-4-8-15/h1,3-4,7-9,17H,2,5-6,10-14H2,(H,21,26)
InChIKeyGWYUNQCVFIOJQF-UHFFFAOYSA-N
XLogP3.16
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide (CID 18091558) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)N(C1=CCCCC1)C1CC1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
The InChIKey is GWYUNQCVFIOJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-18(24(17-11-12-17)16-9-5-2-6-10-16)14-27-20-22-21-19(26)23(20)13-15-7-3-1-4-8-15/h1,3-4,7-9,17H,2,5-6,10-14H2,(H,21,26).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide has a molecular weight of 384.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexen-1-yl)-N-cyclopropylacetamide is sourced from PubChem (CID 18091558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).