4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid

C13H15N3O2 — CID 82513581

IUPAC4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1nc(C(C)C)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-8(2)12-14-9(3)16(15-12)11-6-4-10(5-7-11)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeySAUVITXUKPQXPB-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds3

About 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid

4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 82513581) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
PubChem CID82513581
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
SMILESCc1nc(C(C)C)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-8(2)12-14-9(3)16(15-12)11-6-4-10(5-7-11)13(17)18/h4-8H,1-3H3,(H,17,18)
InChIKeySAUVITXUKPQXPB-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 142960581
2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970
3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
CID 82488789
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
3-[5-(4-methoxyphenyl)-3-propan-2-yl-1,2,4-triazol-1-yl]benzoic acid
CID 141473865
5-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-indole
CID 82513455
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
4-(4-acetamido-3,5-dimethylpyrazol-1-yl)benzoic acid
CID 50887848
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[5-[(1S)-1-hydroxyethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzoic acid
CID 86286044
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109381000

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid (CID 82513581) is 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid is Cc1nc(C(C)C)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is SAUVITXUKPQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)12-14-9(3)16(15-12)11-6-4-10(5-7-11)13(17)18/h4-8H,1-3H3,(H,17,18).
What are the key properties of 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid?
4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 82513581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).