6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one

C16H25N3O — CID 70484697

IUPAC6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one
SMILESCC(C)(C)C(=O)C(C=CC1CCCCC1)n1cncn1
InChIInChI=1S/C16H25N3O/c1-16(2,3)15(20)14(19-12-17-11-18-19)10-9-13-7-5-4-6-8-13/h9-14H,4-8H2,1-3H3
InChIKeyMLTOZBQMVNEFMZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.57
Rot. Bonds4

About 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one

6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one (PubChem CID 70484697) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one.

Molecular Properties

Compound Name6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one
PubChem CID70484697
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one
SMILESCC(C)(C)C(=O)C(C=CC1CCCCC1)n1cncn1
InChIInChI=1S/C16H25N3O/c1-16(2,3)15(20)14(19-12-17-11-18-19)10-9-13-7-5-4-6-8-13/h9-14H,4-8H2,1-3H3
InChIKeyMLTOZBQMVNEFMZ-UHFFFAOYSA-N
XLogP3.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one?
The IUPAC name of 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one (CID 70484697) is 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one.
What is the SMILES notation for 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one?
The canonical SMILES for 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one is CC(C)(C)C(=O)C(C=CC1CCCCC1)n1cncn1.
What is the InChIKey of 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one?
The InChIKey is MLTOZBQMVNEFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2,3)15(20)14(19-12-17-11-18-19)10-9-13-7-5-4-6-8-13/h9-14H,4-8H2,1-3H3.
What are the key properties of 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one?
6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one has a molecular weight of 275.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hex-5-en-3-one is sourced from PubChem (CID 70484697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).