2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid

C13H23N3O2 — CID 55111471

IUPAC2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCCc1nc(CC(C)(C(=O)O)C(C)C)n(C)n1
InChIInChI=1S/C13H23N3O2/c1-6-7-10-14-11(16(5)15-10)8-13(4,9(2)3)12(17)18/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyMPBXROSWHJGFNC-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.06
Rot. Bonds6

About 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid

2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid (PubChem CID 55111471) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
PubChem CID55111471
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid
SMILESCCCc1nc(CC(C)(C(=O)O)C(C)C)n(C)n1
InChIInChI=1S/C13H23N3O2/c1-6-7-10-14-11(16(5)15-10)8-13(4,9(2)3)12(17)18/h9H,6-8H2,1-5H3,(H,17,18)
InChIKeyMPBXROSWHJGFNC-UHFFFAOYSA-N
XLogP2.06
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid (CID 55111471) is 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid is CCCc1nc(CC(C)(C(=O)O)C(C)C)n(C)n1.
What is the InChIKey of 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
The InChIKey is MPBXROSWHJGFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-7-10-14-11(16(5)15-10)8-13(4,9(2)3)12(17)18/h9H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid?
2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 55111471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).