2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

C25H23BrN4O2 — CID 46124548

IUPAC2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCc1ccccc1-c1nc(OC(C)C)nn1-c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C25H23BrN4O2/c1-16(2)32-25-28-23(20-9-5-4-8-17(20)3)30(29-25)19-14-12-18(13-15-19)27-24(31)21-10-6-7-11-22(21)26/h4-16H,1-3H3,(H,27,31)
InChIKeyHJMJXCDNGZRYTF-UHFFFAOYSA-N
MW491.39 g/mol
LogP6.04
Rot. Bonds6

About 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 46124548) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID46124548
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC Name2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCc1ccccc1-c1nc(OC(C)C)nn1-c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C25H23BrN4O2/c1-16(2)32-25-28-23(20-9-5-4-8-17(20)3)30(29-25)19-14-12-18(13-15-19)27-24(31)21-10-6-7-11-22(21)26/h4-16H,1-3H3,(H,27,31)
InChIKeyHJMJXCDNGZRYTF-UHFFFAOYSA-N
XLogP6.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778395
N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029147
N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methylbenzamide
CID 4252736
2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3368947
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]furan-2-carboxamide
CID 1029171
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (CID 46124548) is 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is Cc1ccccc1-c1nc(OC(C)C)nn1-c1ccc(NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is HJMJXCDNGZRYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c1-16(2)32-25-28-23(20-9-5-4-8-17(20)3)30(29-25)19-14-12-18(13-15-19)27-24(31)21-10-6-7-11-22(21)26/h4-16H,1-3H3,(H,27,31).
What are the key properties of 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 491.39 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 46124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).