4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid

C8H13N3O2 — CID 50988979

IUPAC4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CCCC(=O)O)n1C
InChIInChI=1S/C8H13N3O2/c1-6-9-10-7(11(6)2)4-3-5-8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyRMTZZBQMYWPVQV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.53
Rot. Bonds4

About 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid

4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 50988979) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID50988979
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CCCC(=O)O)n1C
InChIInChI=1S/C8H13N3O2/c1-6-9-10-7(11(6)2)4-3-5-8(12)13/h3-5H2,1-2H3,(H,12,13)
InChIKeyRMTZZBQMYWPVQV-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazole-5-carboxylic acid
CID 10012280
3-methyl-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 47002137
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid hydrochloride
CID 146083014
2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62694471
3-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 57907624
3-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
CID 103501132
(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 51921924
(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 51921926
3,3-Dimethyl-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
CID 55156534
4-(5-Tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
CID 55156730
3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
CID 55156732

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid (CID 50988979) is 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid is Cc1nnc(CCCC(=O)O)n1C.
What is the InChIKey of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is RMTZZBQMYWPVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6-9-10-7(11(6)2)4-3-5-8(12)13/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid?
4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 50988979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).