2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C14H16N4OS — CID 2096590

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C14H16N4OS/c1-15-12(19)9-20-14-17-16-13(10-7-8-10)18(14)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,19)
InChIKeySGLKKZBMTJOXDD-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.98
Rot. Bonds5

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 2096590) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID2096590
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C14H16N4OS/c1-15-12(19)9-20-14-17-16-13(10-7-8-10)18(14)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,19)
InChIKeySGLKKZBMTJOXDD-UHFFFAOYSA-N
XLogP1.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 2096590) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is SGLKKZBMTJOXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-15-12(19)9-20-14-17-16-13(10-7-8-10)18(14)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,19).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 288.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2096590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).