1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide

C18H17FN4O2S — CID 122172432

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2ncn(CC(O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H17FN4O2S/c1-26-15-8-6-14(7-9-15)21-18(25)17-20-11-23(22-17)10-16(24)12-2-4-13(19)5-3-12/h2-9,11,16,24H,10H2,1H3,(H,21,25)
InChIKeyWYPKXCUNWGUDLD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.12
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 122172432) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID122172432
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2ncn(CC(O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H17FN4O2S/c1-26-15-8-6-14(7-9-15)21-18(25)17-20-11-23(22-17)10-16(24)12-2-4-13(19)5-3-12/h2-9,11,16,24H,10H2,1H3,(H,21,25)
InChIKeyWYPKXCUNWGUDLD-UHFFFAOYSA-N
XLogP3.12
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
CID 122172311
N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
CID 122172362
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 109412221
3-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 45030519
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 60991973
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376
N-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethoxy]phenyl]acetamide
CID 34529749
1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55492659
N-(4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285306
1-(4-tert-butylphenyl)-3-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 90582092
4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 9179771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide (CID 122172432) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide is CSc1ccc(NC(=O)c2ncn(CC(O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is WYPKXCUNWGUDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-26-15-8-6-14(7-9-15)21-18(25)17-20-11-23(22-17)10-16(24)12-2-4-13(19)5-3-12/h2-9,11,16,24H,10H2,1H3,(H,21,25).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 122172432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).