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

C25H23ClN4O2 — CID 42665230

IUPAC4-chloro-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClN4O2/c1-16(2)32-25-28-23(22-7-5-4-6-17(22)3)30(29-25)21-14-12-20(13-15-21)27-24(31)18-8-10-19(26)11-9-18/h4-16H,1-3H3,(H,27,31)
InChIKeyBZGAETOOIXASTN-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.94
Rot. Bonds6

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

4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42665230) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID42665230
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name4-chloro-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClN4O2/c1-16(2)32-25-28-23(22-7-5-4-6-17(22)3)30(29-25)21-14-12-20(13-15-21)27-24(31)18-8-10-19(26)11-9-18/h4-16H,1-3H3,(H,27,31)
InChIKeyBZGAETOOIXASTN-UHFFFAOYSA-N
XLogP5.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778395
2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46124548
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029147
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
2-(4-chlorophenoxy)-N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778412
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
2-fluoro-N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3368947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42665230) is 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-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)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is BZGAETOOIXASTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-16(2)32-25-28-23(22-7-5-4-6-17(22)3)30(29-25)21-14-12-20(13-15-21)27-24(31)18-8-10-19(26)11-9-18/h4-16H,1-3H3,(H,27,31).
What are the key properties of 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 446.94 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42665230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).