2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid

C13H21N3O2 — CID 61378618

IUPAC2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nnc(C)n1C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-4-13(5-2,12(17)18)8-11-15-14-9(3)16(11)10-6-7-10/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyCPCYJJULNNIKEP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.35
Rot. Bonds6

About 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (PubChem CID 61378618) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
PubChem CID61378618
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nnc(C)n1C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-4-13(5-2,12(17)18)8-11-15-14-9(3)16(11)10-6-7-10/h10H,4-8H2,1-3H3,(H,17,18)
InChIKeyCPCYJJULNNIKEP-UHFFFAOYSA-N
XLogP2.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid (CID 61378618) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nnc(C)n1C1CC1)C(=O)O.
What is the InChIKey of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is CPCYJJULNNIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-13(5-2,12(17)18)8-11-15-14-9(3)16(11)10-6-7-10/h10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid?
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 61378618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).