4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid

C10H17N3O2 — CID 62711625

IUPAC4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCC(C)Cn1cnnc1CCCC(=O)O
InChIInChI=1S/C10H17N3O2/c1-8(2)6-13-7-11-12-9(13)4-3-5-10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLKABWJIVKIVCBI-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.34
Rot. Bonds6

About 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid

4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid (PubChem CID 62711625) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
PubChem CID62711625
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
SMILESCC(C)Cn1cnnc1CCCC(=O)O
InChIInChI=1S/C10H17N3O2/c1-8(2)6-13-7-11-12-9(13)4-3-5-10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLKABWJIVKIVCBI-UHFFFAOYSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 25219067
4-(dimethyl-4H-1,2,4-triazol-3-yl)butanoic acid
CID 50988979
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
3-tert-butyl-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 81495376
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepine-7-carboxylic acid hydrochloride
CID 126815796
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
5H,6H,7H,8H,9H-[1,2,4]Triazolo[4,3-a]azepine-7-carboxylic acid
CID 126815797
3-Methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55201525
(2S)-2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67358000
2-Amino-5-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67358003
3-(1-Pentyl-1,2,4-triazol-3-yl)propanoic acid
CID 70631098

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid (CID 62711625) is 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid is CC(C)Cn1cnnc1CCCC(=O)O.
What is the InChIKey of 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
The InChIKey is LKABWJIVKIVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-8(2)6-13-7-11-12-9(13)4-3-5-10(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid?
4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid is sourced from PubChem (CID 62711625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).