2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone

C16H17N3O — CID 114686222

IUPAC2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone
SMILESO=C(CC1=CCCCC1)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H17N3O/c20-16(11-13-7-3-1-4-8-13)15-12-17-18-19(15)14-9-5-2-6-10-14/h2,5-7,9-10,12H,1,3-4,8,11H2
InChIKeyNNROXQHYZXKXRL-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.34
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone

2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone (PubChem CID 114686222) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone
PubChem CID114686222
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone
SMILESO=C(CC1=CCCCC1)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H17N3O/c20-16(11-13-7-3-1-4-8-13)15-12-17-18-19(15)14-9-5-2-6-10-14/h2,5-7,9-10,12H,1,3-4,8,11H2
InChIKeyNNROXQHYZXKXRL-UHFFFAOYSA-N
XLogP3.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856
phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
3-(oxolan-2-yl)-1-(3-phenyltriazol-4-yl)propan-1-one
CID 115806425
(1-aminocyclopentyl)-(3-phenyltriazol-4-yl)methanone
CID 114691891
N-[2-(cyclohexen-1-yl)ethyl]-3-phenylimidazole-4-carboxamide
CID 9118961
2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone
CID 105131213
(1-aminocyclopropyl)-(3-phenyltriazol-4-yl)methanone
CID 114692058
1-(3-phenyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
CID 114692152
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
2-(cyclohexen-1-yl)-1-(furan-2-yl)ethanone
CID 116659668

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone?
The IUPAC name of 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone (CID 114686222) is 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone is O=C(CC1=CCCCC1)c1cnnn1-c1ccccc1.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone?
The InChIKey is NNROXQHYZXKXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-16(11-13-7-3-1-4-8-13)15-12-17-18-19(15)14-9-5-2-6-10-14/h2,5-7,9-10,12H,1,3-4,8,11H2.
What are the key properties of 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone?
2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone has a molecular weight of 267.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-(3-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 114686222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).