2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H16N4OS — CID 652547

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C14H16N4OS/c15-12(19)9-20-14-17-16-13(11-6-7-11)18(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,19)
InChIKeyGPTVBNSMSNATQA-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.78
Rot. Bonds6

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 652547) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID652547
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C14H16N4OS/c15-12(19)9-20-14-17-16-13(11-6-7-11)18(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,19)
InChIKeyGPTVBNSMSNATQA-UHFFFAOYSA-N
XLogP1.78
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.78
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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 652547) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GPTVBNSMSNATQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c15-12(19)9-20-14-17-16-13(11-6-7-11)18(14)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,19).
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 288.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 652547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).