N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide

C18H16BrFN4O3 — CID 71791944

IUPACN-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccccc1C(O)Cn1cc(C(=O)Nc2ccc(F)cc2Br)nn1
InChIInChI=1S/C18H16BrFN4O3/c1-27-17-5-3-2-4-12(17)16(25)10-24-9-15(22-23-24)18(26)21-14-7-6-11(20)8-13(14)19/h2-9,16,25H,10H2,1H3,(H,21,26)
InChIKeyHMAWIHJDRRNUGD-UHFFFAOYSA-N
MW435.25 g/mol
LogP3.17
Rot. Bonds6

About N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide

N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 71791944) has the molecular formula C18H16BrFN4O3 and a molecular weight of 435.25 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID71791944
Molecular FormulaC18H16BrFN4O3
Molecular Weight435.25 g/mol
Exact Mass434.04
IUPAC NameN-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccccc1C(O)Cn1cc(C(=O)Nc2ccc(F)cc2Br)nn1
InChIInChI=1S/C18H16BrFN4O3/c1-27-17-5-3-2-4-12(17)16(25)10-24-9-15(22-23-24)18(26)21-14-7-6-11(20)8-13(14)19/h2-9,16,25H,10H2,1H3,(H,21,26)
InChIKeyHMAWIHJDRRNUGD-UHFFFAOYSA-N
XLogP3.17
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxylate
CID 96563689
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 129356465
1-benzyl-N-[(1R)-1-(2-methoxyphenyl)ethyl]triazole-4-carboxamide
CID 51647259
methyl 1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771378
2-[4-[(5-bromo-2-methoxyphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288965
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 99979122
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
1-benzyl-N-(3,4,5-trimethoxyphenyl)triazole-4-carboxamide
CID 18152035
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232
(2-bromo-4-fluorophenyl)urea
CID 28939155

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide (CID 71791944) is N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide is COc1ccccc1C(O)Cn1cc(C(=O)Nc2ccc(F)cc2Br)nn1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is HMAWIHJDRRNUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O3/c1-27-17-5-3-2-4-12(17)16(25)10-24-9-15(22-23-24)18(26)21-14-7-6-11(20)8-13(14)19/h2-9,16,25H,10H2,1H3,(H,21,26).
What are the key properties of N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide?
N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 435.25 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 71791944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).