2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone

C11H15N3O — CID 103457863

IUPAC2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1C(=O)C=C1CCCCC1
InChIInChI=1S/C11H15N3O/c1-14-10(8-12-13-14)11(15)7-9-5-3-2-4-6-9/h7-8H,2-6H2,1H3
InChIKeyYTPSXUGIWFLIMY-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.89
Rot. Bonds2

About 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone

2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone (PubChem CID 103457863) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone
PubChem CID103457863
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone
SMILESCn1nncc1C(=O)C=C1CCCCC1
InChIInChI=1S/C11H15N3O/c1-14-10(8-12-13-14)11(15)7-9-5-3-2-4-6-9/h7-8H,2-6H2,1H3
InChIKeyYTPSXUGIWFLIMY-UHFFFAOYSA-N
XLogP1.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone?
The IUPAC name of 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone (CID 103457863) is 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone?
The canonical SMILES for 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone is Cn1nncc1C(=O)C=C1CCCCC1.
What is the InChIKey of 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone?
The InChIKey is YTPSXUGIWFLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-14-10(8-12-13-14)11(15)7-9-5-3-2-4-6-9/h7-8H,2-6H2,1H3.
What are the key properties of 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone?
2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone has a molecular weight of 205.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-1-(3-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 103457863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).