2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid

C9H15N3O2 — CID 84774348

IUPAC2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid
SMILESCCn1cc(C(C(=O)O)C(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-4-12-5-7(10-11-12)8(6(2)3)9(13)14/h5-6,8H,4H2,1-3H3,(H,13,14)
InChIKeyYIQALDCDDCFHPD-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.12
Rot. Bonds4

About 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid

2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid (PubChem CID 84774348) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid
PubChem CID84774348
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid
SMILESCCn1cc(C(C(=O)O)C(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-4-12-5-7(10-11-12)8(6(2)3)9(13)14/h5-6,8H,4H2,1-3H3,(H,13,14)
InChIKeyYIQALDCDDCFHPD-UHFFFAOYSA-N
XLogP1.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid (CID 84774348) is 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid is CCn1cc(C(C(=O)O)C(C)C)nn1.
What is the InChIKey of 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid?
The InChIKey is YIQALDCDDCFHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-12-5-7(10-11-12)8(6(2)3)9(13)14/h5-6,8H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid?
2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyltriazol-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 84774348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).