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

C18H16ClFN4O2 — CID 122172362

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ncn(CC(O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H16ClFN4O2/c19-14-5-1-12(2-6-14)9-21-18(26)17-22-11-24(23-17)10-16(25)13-3-7-15(20)8-4-13/h1-8,11,16,25H,9-10H2,(H,21,26)
InChIKeyYEVXJELTURXFQC-UHFFFAOYSA-N
MW374.80 g/mol
LogP2.73
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 122172362) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
PubChem CID122172362
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ncn(CC(O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H16ClFN4O2/c19-14-5-1-12(2-6-14)9-21-18(26)17-22-11-24(23-17)10-16(25)13-3-7-15(20)8-4-13/h1-8,11,16,25H,9-10H2,(H,21,26)
InChIKeyYEVXJELTURXFQC-UHFFFAOYSA-N
XLogP2.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-N-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carboxamide
CID 122172432
N-[(4-chlorophenyl)methyl]-2-[1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]benzimidazol-2-yl]acetamide
CID 25341478
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
N-(2,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
CID 122172311
1-(4-chlorophenyl)-2-(3-methylsulfinyl-1,2,4-triazol-1-yl)ethanol
CID 109412490
N-benzyl-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxamide
CID 15944303
N-[(4-chlorophenyl)methyl]-1-(3,5-dichloro-4-hydroxyphenyl)-1,2,4-triazole-3-carboxamide
CID 45138154
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 109412221
1-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-(2-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 122172337
2-N-[(4-chlorophenyl)methyl]-6-N-(4-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109097951

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide (CID 122172362) is N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ncn(CC(O)c2ccc(F)cc2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YEVXJELTURXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-14-5-1-12(2-6-14)9-21-18(26)17-22-11-24(23-17)10-16(25)13-3-7-15(20)8-4-13/h1-8,11,16,25H,9-10H2,(H,21,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 374.80 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 122172362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).