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

C9H15N3O2 — CID 61360625

IUPAC2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid
SMILESCC(C)C(C)(Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O2/c1-6(2)9(3,8(13)14)4-7-10-5-11-12-7/h5-6H,4H2,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyMOKDNJGCWCZXLA-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.09
Rot. Bonds4

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

2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid (PubChem CID 61360625) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid
PubChem CID61360625
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid
SMILESCC(C)C(C)(Cc1ncn[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O2/c1-6(2)9(3,8(13)14)4-7-10-5-11-12-7/h5-6H,4H2,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyMOKDNJGCWCZXLA-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid (CID 61360625) is 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid is CC(C)C(C)(Cc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid?
The InChIKey is MOKDNJGCWCZXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(2)9(3,8(13)14)4-7-10-5-11-12-7/h5-6H,4H2,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid?
2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)butanoic acid is sourced from PubChem (CID 61360625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).