N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide

C20H18BrFN4O — CID 86874598

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccc(Br)c(F)c3)c2C2CC2)cc1
InChIInChI=1S/C20H18BrFN4O/c1-12-2-7-15(8-3-12)26-19(14-5-6-14)18(24-25-26)20(27)23-11-13-4-9-16(21)17(22)10-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,23,27)
InChIKeyGZRBZNQCBXOYEA-UHFFFAOYSA-N
MW429.29 g/mol
LogP4.28
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide

N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 86874598) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID86874598
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCc3ccc(Br)c(F)c3)c2C2CC2)cc1
InChIInChI=1S/C20H18BrFN4O/c1-12-2-7-15(8-3-12)26-19(14-5-6-14)18(24-25-26)20(27)23-11-13-4-9-16(21)17(22)10-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,23,27)
InChIKeyGZRBZNQCBXOYEA-UHFFFAOYSA-N
XLogP4.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1-(4-methylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]triazole-4-carboxamide
CID 86874503
5-cyclopropyl-1-(4-methylphenyl)-N-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)methyl]triazole-4-carboxamide
CID 100906748
4-bromo-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 47421954
N-(2-cycloheptyloxyethyl)-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86972051
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119504331
5-cyclopropyl-1-(4-fluorophenyl)-N-(2-sulfamoylethyl)triazole-4-carboxamide
CID 51130190
methyl N-[[4-[[5-cyclopropyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]phenyl]methyl]-N-methylcarbamate
CID 86965087
5-cyclopropyl-1-(4-methylphenyl)-N'-pyrimidin-2-yltriazole-4-carbohydrazide
CID 172994889
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide
CID 119509494
N-[2-[benzyl(methyl)amino]propyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86934070
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-bromophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]triazole-4-carboxamide;hydrochloride
CID 119509493

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 86874598) is N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCc3ccc(Br)c(F)c3)c2C2CC2)cc1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is GZRBZNQCBXOYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O/c1-12-2-7-15(8-3-12)26-19(14-5-6-14)18(24-25-26)20(27)23-11-13-4-9-16(21)17(22)10-13/h2-4,7-10,14H,5-6,11H2,1H3,(H,23,27).
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 429.29 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-5-cyclopropyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86874598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).