4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid

C12H19N3O2 — CID 55156940

IUPAC4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nncn1C1CCCC1
InChIInChI=1S/C12H19N3O2/c1-9(7-12(16)17)6-11-14-13-8-15(11)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyHEWBWUQSBCPHGE-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.05
Rot. Bonds5

About 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid

4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid (PubChem CID 55156940) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
PubChem CID55156940
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nncn1C1CCCC1
InChIInChI=1S/C12H19N3O2/c1-9(7-12(16)17)6-11-14-13-8-15(11)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyHEWBWUQSBCPHGE-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid (CID 55156940) is 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid is CC(CC(=O)O)Cc1nncn1C1CCCC1.
What is the InChIKey of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
The InChIKey is HEWBWUQSBCPHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(7-12(16)17)6-11-14-13-8-15(11)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid?
4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 55156940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).