2-methyl-4-(1-methyltriazol-4-yl)butanoic acid

C8H13N3O2 — CID 107058965

IUPAC2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
SMILESCC(CCc1cn(C)nn1)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-6(8(12)13)3-4-7-5-11(2)10-9-7/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyPQQBTDICKXEEAJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.47
Rot. Bonds4

About 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid

2-methyl-4-(1-methyltriazol-4-yl)butanoic acid (PubChem CID 107058965) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
PubChem CID107058965
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
SMILESCC(CCc1cn(C)nn1)C(=O)O
InChIInChI=1S/C8H13N3O2/c1-6(8(12)13)3-4-7-5-11(2)10-9-7/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyPQQBTDICKXEEAJ-UHFFFAOYSA-N
XLogP0.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565
(2S)-2-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 107040987
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
2-methyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054917
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-ethoxy-1-(1-methyltriazol-4-yl)butan-2-one
CID 107047079
4-(1-methyltriazol-4-yl)butaneperoxoic acid
CID 177359590
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
CID 107043231
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate
CID 107054457
3-methoxy-4-methyl-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047490

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid (CID 107058965) is 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid is CC(CCc1cn(C)nn1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid?
The InChIKey is PQQBTDICKXEEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6(8(12)13)3-4-7-5-11(2)10-9-7/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid?
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methyltriazol-4-yl)butanoic acid is sourced from PubChem (CID 107058965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).