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

C14H16N4O2S — CID 17453177

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESO=C(CCSc1n[nH]c(=O)n1C1CC1)Nc1ccccc1
InChIInChI=1S/C14H16N4O2S/c19-12(15-10-4-2-1-3-5-10)8-9-21-14-17-16-13(20)18(14)11-6-7-11/h1-5,11H,6-9H2,(H,15,19)(H,16,20)
InChIKeyUKMSOTVVCYAWAE-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.03
Rot. Bonds6

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 17453177) has the molecular formula C14H16N4O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
PubChem CID17453177
Molecular FormulaC14H16N4O2S
Molecular Weight304.37 g/mol
Exact Mass304.10
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
SMILESO=C(CCSc1n[nH]c(=O)n1C1CC1)Nc1ccccc1
InChIInChI=1S/C14H16N4O2S/c19-12(15-10-4-2-1-3-5-10)8-9-21-14-17-16-13(20)18(14)11-6-7-11/h1-5,11H,6-9H2,(H,15,19)(H,16,20)
InChIKeyUKMSOTVVCYAWAE-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide (CID 17453177) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is O=C(CCSc1n[nH]c(=O)n1C1CC1)Nc1ccccc1.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is UKMSOTVVCYAWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-12(15-10-4-2-1-3-5-10)8-9-21-14-17-16-13(20)18(14)11-6-7-11/h1-5,11H,6-9H2,(H,15,19)(H,16,20).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 304.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 17453177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).