2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

C20H22N4OS — CID 18289460

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCCc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C20H22N4OS/c1-4-15-7-9-16(10-8-15)18-22-20(24-23-18)26-14(3)19(25)21-17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyWYXITNYHLZVWMB-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.46
Rot. Bonds6

About 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 18289460) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID18289460
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCCc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C20H22N4OS/c1-4-15-7-9-16(10-8-15)18-22-20(24-23-18)26-14(3)19(25)21-17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyWYXITNYHLZVWMB-UHFFFAOYSA-N
XLogP4.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8740282
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7914346
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554215
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7538253
ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
CID 4266132
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 18289460) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is CCc1ccc(-c2nc(SC(C)C(=O)Nc3ccc(C)cc3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is WYXITNYHLZVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-15-7-9-16(10-8-15)18-22-20(24-23-18)26-14(3)19(25)21-17-11-5-13(2)6-12-17/h5-12,14H,4H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 366.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 18289460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).