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

C14H16N4O2S — CID 4826784

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC1CC1
InChIInChI=1S/C14H16N4O2S/c19-12(15-11-6-7-11)9-21-14-17-16-13(20)18(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,16,20)
InChIKeyKGGCLMOKPFQWAU-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.99
Rot. Bonds6

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

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide (PubChem CID 4826784) has the molecular formula C14H16N4O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
PubChem CID4826784
Molecular FormulaC14H16N4O2S
Molecular Weight304.37 g/mol
Exact Mass304.10
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC1CC1
InChIInChI=1S/C14H16N4O2S/c19-12(15-11-6-7-11)9-21-14-17-16-13(20)18(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,16,20)
InChIKeyKGGCLMOKPFQWAU-UHFFFAOYSA-N
XLogP0.99
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2085020
N-[(4-methylphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576669
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4317730
N,N-dimethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8439295
N-(2-methoxyethyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8439357
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8439366
N-butan-2-yl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16305271
N-benzyl-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2089167
N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2104131
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3437476
N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2079661
N-[(2-chlorophenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081579

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide (CID 4826784) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC1CC1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
The InChIKey is KGGCLMOKPFQWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-12(15-11-6-7-11)9-21-14-17-16-13(20)18(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,16,20).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide has a molecular weight of 304.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 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-cyclopropylacetamide is sourced from PubChem (CID 4826784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).