N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide

C18H16F2N4O2 — CID 53180141

IUPACN-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide
SMILESCc1ccc(C(O)Cn2cc(C(=O)Nc3ccc(F)c(F)c3)nn2)cc1
InChIInChI=1S/C18H16F2N4O2/c1-11-2-4-12(5-3-11)17(25)10-24-9-16(22-23-24)18(26)21-13-6-7-14(19)15(20)8-13/h2-9,17,25H,10H2,1H3,(H,21,26)
InChIKeyMYOALYGZLQXWBP-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.85
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide

N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide (PubChem CID 53180141) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide
PubChem CID53180141
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC NameN-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide
SMILESCc1ccc(C(O)Cn2cc(C(=O)Nc3ccc(F)c(F)c3)nn2)cc1
InChIInChI=1S/C18H16F2N4O2/c1-11-2-4-12(5-3-11)17(25)10-24-9-16(22-23-24)18(26)21-13-6-7-14(19)15(20)8-13/h2-9,17,25H,10H2,1H3,(H,21,26)
InChIKeyMYOALYGZLQXWBP-UHFFFAOYSA-N
XLogP2.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide (CID 53180141) is N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide is Cc1ccc(C(O)Cn2cc(C(=O)Nc3ccc(F)c(F)c3)nn2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is MYOALYGZLQXWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-11-2-4-12(5-3-11)17(25)10-24-9-16(22-23-24)18(26)21-13-6-7-14(19)15(20)8-13/h2-9,17,25H,10H2,1H3,(H,21,26).
What are the key properties of N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide?
N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 53180141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).