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

C10H17N3O2 — CID 61376471

IUPAC4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CCCC(=O)O)n1C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)13-8(3)11-12-9(13)5-4-6-10(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyCSJOQNGDAIHQAU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.57
Rot. Bonds5

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

4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 61376471) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID61376471
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nnc(CCCC(=O)O)n1C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)13-8(3)11-12-9(13)5-4-6-10(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyCSJOQNGDAIHQAU-UHFFFAOYSA-N
XLogP1.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid (CID 61376471) is 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid is Cc1nnc(CCCC(=O)O)n1C(C)C.
What is the InChIKey of 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is CSJOQNGDAIHQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7(2)13-8(3)11-12-9(13)5-4-6-10(14)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid?
4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 61376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).