1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone

C18H17N3O — CID 53321267

IUPAC1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C18H17N3O/c1-13-3-7-15(8-4-13)17-11-21(20-19-17)12-18(22)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3
InChIKeyXBTSPWHIFWVZGV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.44
Rot. Bonds4

About 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone

1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone (PubChem CID 53321267) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
PubChem CID53321267
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
SMILESCc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C18H17N3O/c1-13-3-7-15(8-4-13)17-11-21(20-19-17)12-18(22)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3
InChIKeyXBTSPWHIFWVZGV-UHFFFAOYSA-N
XLogP3.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone (CID 53321267) is 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone is Cc1ccc(C(=O)Cn2cc(-c3ccc(C)cc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
The InChIKey is XBTSPWHIFWVZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-3-7-15(8-4-13)17-11-21(20-19-17)12-18(22)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone is sourced from PubChem (CID 53321267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).