1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C12H17N3O — CID 103451165

IUPAC1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCC1CC=C(C(=O)Cc2ncnn2C)CC1
InChIInChI=1S/C12H17N3O/c1-9-3-5-10(6-4-9)11(16)7-12-13-8-14-15(12)2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyKQIMMCOMRLQBRO-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.67
Rot. Bonds3

About 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 103451165) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID103451165
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCC1CC=C(C(=O)Cc2ncnn2C)CC1
InChIInChI=1S/C12H17N3O/c1-9-3-5-10(6-4-9)11(16)7-12-13-8-14-15(12)2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyKQIMMCOMRLQBRO-UHFFFAOYSA-N
XLogP1.67
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylcyclohexen-1-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047618
2-(4-iodophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 103451249
3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one
CID 103451253
2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 103451060
1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 107967649
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116608862
1-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 105109337
1-(4-methylcyclohexen-1-yl)-2-(oxan-4-yl)ethanone
CID 103451153
2-(3-bromo-2,6-difluorophenyl)-1-(4-methylcyclohexen-1-yl)ethanone
CID 114166027
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311493
(1-ethylpyrazol-4-yl)-(4-methylcyclohexen-1-yl)methanone
CID 103451065
1-[2-(aminomethyl)cyclohexyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116584681

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 103451165) is 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is CC1CC=C(C(=O)Cc2ncnn2C)CC1.
What is the InChIKey of 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is KQIMMCOMRLQBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-3-5-10(6-4-9)11(16)7-12-13-8-14-15(12)2/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 219.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexen-1-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 103451165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).