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

C12H21N3O2 — CID 61346742

IUPAC2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid
SMILESCC(C)c1n[nH]c(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H21N3O2/c1-7(2)10-13-9(14-15-10)6-12(5,8(3)4)11(16)17/h7-8H,6H2,1-5H3,(H,16,17)(H,13,14,15)
InChIKeySVWRCDRRZNRFFY-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.22
Rot. Bonds5

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

2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid (PubChem CID 61346742) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid
PubChem CID61346742
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid
SMILESCC(C)c1n[nH]c(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C12H21N3O2/c1-7(2)10-13-9(14-15-10)6-12(5,8(3)4)11(16)17/h7-8H,6H2,1-5H3,(H,16,17)(H,13,14,15)
InChIKeySVWRCDRRZNRFFY-UHFFFAOYSA-N
XLogP2.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.22
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-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid?
The IUPAC name of 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid (CID 61346742) is 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid is CC(C)c1n[nH]c(CC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid?
The InChIKey is SVWRCDRRZNRFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7(2)10-13-9(14-15-10)6-12(5,8(3)4)11(16)17/h7-8H,6H2,1-5H3,(H,16,17)(H,13,14,15).
What are the key properties of 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid?
2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]butanoic acid is sourced from PubChem (CID 61346742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).