2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C21H23N3O3 — CID 19749930

IUPAC2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCOc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CC(C)C)n1
InChIInChI=1S/C21H23N3O3/c1-14(2)13-24-19(22-21(23-24)27-3)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(25)26/h4-11,14H,12-13H2,1-3H3,(H,25,26)
InChIKeyAWRMPRRAQYVVFS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19749930) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19749930
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCOc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CC(C)C)n1
InChIInChI=1S/C21H23N3O3/c1-14(2)13-24-19(22-21(23-24)27-3)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(25)26/h4-11,14H,12-13H2,1-3H3,(H,25,26)
InChIKeyAWRMPRRAQYVVFS-UHFFFAOYSA-N
XLogP3.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-[4-[[5-(cyclohexanecarbonyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 67876372
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750000
2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750179
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[4-[[2-butan-2-yl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19882502
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[[2-tert-butyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750477
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19749930) is 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is COc1nc(Cc2ccc(-c3ccccc3C(=O)O)cc2)n(CC(C)C)n1.
What is the InChIKey of 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is AWRMPRRAQYVVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(2)13-24-19(22-21(23-24)27-3)12-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20(25)26/h4-11,14H,12-13H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19749930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).