1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide

C24H21BrN4O2 — CID 42602924

IUPAC1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O2/c1-17-23(27-28-29(17)15-18-7-9-20(25)10-8-18)24(30)26-21-11-13-22(14-12-21)31-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyVLHWEZFLDJJCDG-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.23
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide

1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide (PubChem CID 42602924) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
PubChem CID42602924
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O2/c1-17-23(27-28-29(17)15-18-7-9-20(25)10-8-18)24(30)26-21-11-13-22(14-12-21)31-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyVLHWEZFLDJJCDG-UHFFFAOYSA-N
XLogP5.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 42602928
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
2-(4-bromophenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1343788
1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2150357
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853
5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
5-methyl-N-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392937
3-[(4-bromophenyl)methyl]-4-oxo-N-(4-phenylmethoxyphenyl)quinazoline-7-carboxamide
CID 139779531
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide (CID 42602924) is 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)nnn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide?
The InChIKey is VLHWEZFLDJJCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-17-23(27-28-29(17)15-18-7-9-20(25)10-8-18)24(30)26-21-11-13-22(14-12-21)31-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide?
1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide has a molecular weight of 477.36 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 42602924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).