3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid

C20H28N4O2S — CID 121340283

IUPAC3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)CC1CC(c2nnc(C(CC(=O)O)Cc3nccs3)n2C2CC2)C1
InChIInChI=1S/C20H28N4O2S/c1-12(2)7-13-8-14(9-13)19-22-23-20(24(19)16-3-4-16)15(11-18(25)26)10-17-21-5-6-27-17/h5-6,12-16H,3-4,7-11H2,1-2H3,(H,25,26)
InChIKeyUBHYIHSVOAQBIP-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.41
Rot. Bonds9

About 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid

3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 121340283) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid
PubChem CID121340283
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)CC1CC(c2nnc(C(CC(=O)O)Cc3nccs3)n2C2CC2)C1
InChIInChI=1S/C20H28N4O2S/c1-12(2)7-13-8-14(9-13)19-22-23-20(24(19)16-3-4-16)15(11-18(25)26)10-17-21-5-6-27-17/h5-6,12-16H,3-4,7-11H2,1-2H3,(H,25,26)
InChIKeyUBHYIHSVOAQBIP-UHFFFAOYSA-N
XLogP4.41
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid (CID 121340283) is 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid is CC(C)CC1CC(c2nnc(C(CC(=O)O)Cc3nccs3)n2C2CC2)C1.
What is the InChIKey of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is UBHYIHSVOAQBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-12(2)7-13-8-14(9-13)19-22-23-20(24(19)16-3-4-16)15(11-18(25)26)10-17-21-5-6-27-17/h5-6,12-16H,3-4,7-11H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid?
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 388.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 121340283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).