3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid

C19H19N3O3 — CID 141473865

IUPAC3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C(C)C)nn2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O3/c1-12(2)17-20-18(13-7-9-16(25-3)10-8-13)22(21-17)15-6-4-5-14(11-15)19(23)24/h4-12H,1-3H3,(H,23,24)
InChIKeyGRMUXSWMJZVHLD-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.76
Rot. Bonds5

About 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid

3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 141473865) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
PubChem CID141473865
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
SMILESCOc1ccc(-c2nc(C(C)C)nn2-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19N3O3/c1-12(2)17-20-18(13-7-9-16(25-3)10-8-13)22(21-17)15-6-4-5-14(11-15)19(23)24/h4-12H,1-3H3,(H,23,24)
InChIKeyGRMUXSWMJZVHLD-UHFFFAOYSA-N
XLogP3.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473885
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141473849
3-[(2E,4E)-4-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]hexa-2,4-dien-2-yl]benzoic acid
CID 144977335
3-[5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155551978
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 50745403
3-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237124
3-[cyano-(4-methoxyphenyl)methyl]benzoic acid
CID 10730534
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid (CID 141473865) is 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid is COc1ccc(-c2nc(C(C)C)nn2-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is GRMUXSWMJZVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12(2)17-20-18(13-7-9-16(25-3)10-8-13)22(21-17)15-6-4-5-14(11-15)19(23)24/h4-12H,1-3H3,(H,23,24).
What are the key properties of 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid?
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 141473865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).