4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one

C23H31N3O — CID 159050202

IUPAC4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one
SMILESCC(C)CCc1nnc(CCC(=O)CC2CCc3ccccc32)n1C1CC1
InChIInChI=1S/C23H31N3O/c1-16(2)7-13-22-24-25-23(26(22)19-10-11-19)14-12-20(27)15-18-9-8-17-5-3-4-6-21(17)18/h3-6,16,18-19H,7-15H2,1-2H3
InChIKeyJXDZOOXRXVZOFD-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.82
Rot. Bonds9

About 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one

4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one (PubChem CID 159050202) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one
PubChem CID159050202
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one
SMILESCC(C)CCc1nnc(CCC(=O)CC2CCc3ccccc32)n1C1CC1
InChIInChI=1S/C23H31N3O/c1-16(2)7-13-22-24-25-23(26(22)19-10-11-19)14-12-20(27)15-18-9-8-17-5-3-4-6-21(17)18/h3-6,16,18-19H,7-15H2,1-2H3
InChIKeyJXDZOOXRXVZOFD-UHFFFAOYSA-N
XLogP4.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one?
The IUPAC name of 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one (CID 159050202) is 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one.
What is the SMILES notation for 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one?
The canonical SMILES for 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one is CC(C)CCc1nnc(CCC(=O)CC2CCc3ccccc32)n1C1CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one?
The InChIKey is JXDZOOXRXVZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-16(2)7-13-22-24-25-23(26(22)19-10-11-19)14-12-20(27)15-18-9-8-17-5-3-4-6-21(17)18/h3-6,16,18-19H,7-15H2,1-2H3.
What are the key properties of 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one?
4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one has a molecular weight of 365.52 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one is sourced from PubChem (CID 159050202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).