4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one

C11H17N3O — CID 165496716

IUPAC4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESCC(C)C1CCC(=O)CC1n1cncn1
InChIInChI=1S/C11H17N3O/c1-8(2)10-4-3-9(15)5-11(10)14-7-12-6-13-14/h6-8,10-11H,3-5H2,1-2H3
InChIKeyYSHDHAYKYSTHFT-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.84
Rot. Bonds2

About 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one

4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one (PubChem CID 165496716) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
PubChem CID165496716
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESCC(C)C1CCC(=O)CC1n1cncn1
InChIInChI=1S/C11H17N3O/c1-8(2)10-4-3-9(15)5-11(10)14-7-12-6-13-14/h6-8,10-11H,3-5H2,1-2H3
InChIKeyYSHDHAYKYSTHFT-UHFFFAOYSA-N
XLogP1.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The IUPAC name of 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one (CID 165496716) is 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The canonical SMILES for 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one is CC(C)C1CCC(=O)CC1n1cncn1.
What is the InChIKey of 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The InChIKey is YSHDHAYKYSTHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-8(2)10-4-3-9(15)5-11(10)14-7-12-6-13-14/h6-8,10-11H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one has a molecular weight of 207.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 165496716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).