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

C15H19N3O2 — CID 155192600

IUPAC4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid
SMILESCn1c(CC(C)(C)C)nnc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)9-12-16-17-13(18(12)4)10-5-7-11(8-6-10)14(19)20/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyNMMKGUBXIHSOES-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.77
Rot. Bonds3

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

4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 155192600) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid
PubChem CID155192600
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid
SMILESCn1c(CC(C)(C)C)nnc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-15(2,3)9-12-16-17-13(18(12)4)10-5-7-11(8-6-10)14(19)20/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyNMMKGUBXIHSOES-UHFFFAOYSA-N
XLogP2.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid (CID 155192600) is 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid is Cn1c(CC(C)(C)C)nnc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is NMMKGUBXIHSOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-15(2,3)9-12-16-17-13(18(12)4)10-5-7-11(8-6-10)14(19)20/h5-8H,9H2,1-4H3,(H,19,20).
What are the key properties of 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid?
4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylpropyl)-4-methyl-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 155192600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).