N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide

C16H12ClFN4O2 — CID 155591149

IUPACN-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cn(-c2cccc(O)c2F)nn1
InChIInChI=1S/C16H12ClFN4O2/c1-9-5-6-10(17)7-11(9)19-16(24)12-8-22(21-20-12)13-3-2-4-14(23)15(13)18/h2-8,23H,1H3,(H,19,24)
InChIKeyQSXDKADGMRDIDU-UHFFFAOYSA-N
MW346.75 g/mol
LogP3.33
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide

N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide (PubChem CID 155591149) has the molecular formula C16H12ClFN4O2 and a molecular weight of 346.75 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide
PubChem CID155591149
Molecular FormulaC16H12ClFN4O2
Molecular Weight346.75 g/mol
Exact Mass346.06
IUPAC NameN-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cn(-c2cccc(O)c2F)nn1
InChIInChI=1S/C16H12ClFN4O2/c1-9-5-6-10(17)7-11(9)19-16(24)12-8-22(21-20-12)13-3-2-4-14(23)15(13)18/h2-8,23H,1H3,(H,19,24)
InChIKeyQSXDKADGMRDIDU-UHFFFAOYSA-N
XLogP3.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.75
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide (CID 155591149) is N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cn(-c2cccc(O)c2F)nn1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide?
The InChIKey is QSXDKADGMRDIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2/c1-9-5-6-10(17)7-11(9)19-16(24)12-8-22(21-20-12)13-3-2-4-14(23)15(13)18/h2-8,23H,1H3,(H,19,24).
What are the key properties of N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide?
N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide has a molecular weight of 346.75 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-(2-fluoro-3-hydroxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 155591149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).