2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one

C18H23N3O — CID 70438862

IUPAC2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one
SMILESC=CCC(C(=O)C(C)(C)Cc1ccccc1C)c1ncn[nH]1
InChIInChI=1S/C18H23N3O/c1-5-8-15(17-19-12-20-21-17)16(22)18(3,4)11-14-10-7-6-9-13(14)2/h5-7,9-10,12,15H,1,8,11H2,2-4H3,(H,19,20,21)
InChIKeyIARNNENBCMUVPH-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.61
Rot. Bonds7

About 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one

2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one (PubChem CID 70438862) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one
PubChem CID70438862
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one
SMILESC=CCC(C(=O)C(C)(C)Cc1ccccc1C)c1ncn[nH]1
InChIInChI=1S/C18H23N3O/c1-5-8-15(17-19-12-20-21-17)16(22)18(3,4)11-14-10-7-6-9-13(14)2/h5-7,9-10,12,15H,1,8,11H2,2-4H3,(H,19,20,21)
InChIKeyIARNNENBCMUVPH-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one?
The IUPAC name of 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one (CID 70438862) is 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one.
What is the SMILES notation for 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one?
The canonical SMILES for 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one is C=CCC(C(=O)C(C)(C)Cc1ccccc1C)c1ncn[nH]1.
What is the InChIKey of 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one?
The InChIKey is IARNNENBCMUVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-5-8-15(17-19-12-20-21-17)16(22)18(3,4)11-14-10-7-6-9-13(14)2/h5-7,9-10,12,15H,1,8,11H2,2-4H3,(H,19,20,21).
What are the key properties of 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one?
2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one has a molecular weight of 297.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)hept-6-en-3-one is sourced from PubChem (CID 70438862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).