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

C10H15N3O — CID 135011452

IUPAC4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1n1cncn1
InChIInChI=1S/C10H15N3O/c1-10(2)4-3-8(14)5-9(10)13-7-11-6-12-13/h6-7,9H,3-5H2,1-2H3
InChIKeyFUJUOBRWIVDDKC-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.60
Rot. Bonds1

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

4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one (PubChem CID 135011452) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
PubChem CID135011452
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one
SMILESCC1(C)CCC(=O)CC1n1cncn1
InChIInChI=1S/C10H15N3O/c1-10(2)4-3-8(14)5-9(10)13-7-11-6-12-13/h6-7,9H,3-5H2,1-2H3
InChIKeyFUJUOBRWIVDDKC-UHFFFAOYSA-N
XLogP1.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The IUPAC name of 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one (CID 135011452) is 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The canonical SMILES for 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one is CC1(C)CCC(=O)CC1n1cncn1.
What is the InChIKey of 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
The InChIKey is FUJUOBRWIVDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-10(2)4-3-8(14)5-9(10)13-7-11-6-12-13/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one?
4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one has a molecular weight of 193.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(1,2,4-triazol-1-yl)cyclohexan-1-one is sourced from PubChem (CID 135011452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).