2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide

C16H11ClF2N4O2 — CID 58083506

IUPAC2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1cnn(Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C16H11ClF2N4O2/c17-10-4-5-14(24)9(6-10)8-23-20-7-13(22-23)16(25)21-15-11(18)2-1-3-12(15)19/h1-7,24H,8H2,(H,21,25)
InChIKeyPUROAONJDHLZGS-UHFFFAOYSA-N
MW364.74 g/mol
LogP3.22
Rot. Bonds4

About 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide

2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide (PubChem CID 58083506) has the molecular formula C16H11ClF2N4O2 and a molecular weight of 364.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide
PubChem CID58083506
Molecular FormulaC16H11ClF2N4O2
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Name2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide
SMILESO=C(Nc1c(F)cccc1F)c1cnn(Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C16H11ClF2N4O2/c17-10-4-5-14(24)9(6-10)8-23-20-7-13(22-23)16(25)21-15-11(18)2-1-3-12(15)19/h1-7,24H,8H2,(H,21,25)
InChIKeyPUROAONJDHLZGS-UHFFFAOYSA-N
XLogP3.22
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)furan-2-carboxamide;ethane
CID 143316142
1-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725523
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725563
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
2-bromo-4-chloro-N-(2,6-difluorophenyl)benzamide
CID 113257211
N-(2,6-difluorophenyl)isoquinoline-3-carboxamide
CID 110865287
N,5-bis(2,6-difluorophenyl)-1-methylpyrazole-3-carboxamide
CID 90271466
2-[2-(3-chlorophenyl)ethylamino]-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109313125
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 7533871
N-(2,6-difluorophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199182
N-(2-chloro-6-fluorophenyl)-3,4-dihydroxybenzamide
CID 107728554
5-chloro-N-(2,6-difluorophenyl)-2-(ethylamino)benzamide
CID 62165442

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide?
The IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide (CID 58083506) is 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide is O=C(Nc1c(F)cccc1F)c1cnn(Cc2cc(Cl)ccc2O)n1.
What is the InChIKey of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide?
The InChIKey is PUROAONJDHLZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O2/c17-10-4-5-14(24)9(6-10)8-23-20-7-13(22-23)16(25)21-15-11(18)2-1-3-12(15)19/h1-7,24H,8H2,(H,21,25).
What are the key properties of 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide?
2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide has a molecular weight of 364.74 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2,6-difluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 58083506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).