2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide

C16H20N4OS — CID 46544949

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(Sc1nncn1C1CC1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-11(13-6-4-3-5-7-13)18-15(21)12(2)22-16-19-17-10-20(16)14-8-9-14/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,21)
InChIKeyKPNOSTAWQSZJFT-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.97
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 46544949) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID46544949
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(Sc1nncn1C1CC1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H20N4OS/c1-11(13-6-4-3-5-7-13)18-15(21)12(2)22-16-19-17-10-20(16)14-8-9-14/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,21)
InChIKeyKPNOSTAWQSZJFT-UHFFFAOYSA-N
XLogP2.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 24600701
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 51318240
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 42124387
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728
(2S)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 9321523
N-(cyclohexylmethyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692270
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 51270256
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 51318277
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide (CID 46544949) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide is CC(Sc1nncn1C1CC1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is KPNOSTAWQSZJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11(13-6-4-3-5-7-13)18-15(21)12(2)22-16-19-17-10-20(16)14-8-9-14/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,21).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 316.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 46544949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).