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

C12H19N3O — CID 83261342

IUPAC4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
SMILESCC(C)n1ncnc1CC1CCC(=O)CC1
InChIInChI=1S/C12H19N3O/c1-9(2)15-12(13-8-14-15)7-10-3-5-11(16)6-4-10/h8-10H,3-7H2,1-2H3
InChIKeySXTLXOMNHSENOO-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.16
Rot. Bonds3

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

4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one (PubChem CID 83261342) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
PubChem CID83261342
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one
SMILESCC(C)n1ncnc1CC1CCC(=O)CC1
InChIInChI=1S/C12H19N3O/c1-9(2)15-12(13-8-14-15)7-10-3-5-11(16)6-4-10/h8-10H,3-7H2,1-2H3
InChIKeySXTLXOMNHSENOO-UHFFFAOYSA-N
XLogP2.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one (CID 83261342) is 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one is CC(C)n1ncnc1CC1CCC(=O)CC1.
What is the InChIKey of 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
The InChIKey is SXTLXOMNHSENOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(2)15-12(13-8-14-15)7-10-3-5-11(16)6-4-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one?
4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one has a molecular weight of 221.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 83261342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).