2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone

C20H21N3O — CID 56528700

IUPAC2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone
SMILESCc1nc(-c2ccccc2)n(CC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H21N3O/c1-14(2)16-9-11-17(12-10-16)19(24)13-23-20(21-15(3)22-23)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3
InChIKeyOIDUOHZCFCKLTN-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.26
Rot. Bonds5

About 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone

2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 56528700) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone
PubChem CID56528700
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone
SMILESCc1nc(-c2ccccc2)n(CC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H21N3O/c1-14(2)16-9-11-17(12-10-16)19(24)13-23-20(21-15(3)22-23)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3
InChIKeyOIDUOHZCFCKLTN-UHFFFAOYSA-N
XLogP4.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone (CID 56528700) is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone is Cc1nc(-c2ccccc2)n(CC(=O)c2ccc(C(C)C)cc2)n1.
What is the InChIKey of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is OIDUOHZCFCKLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14(2)16-9-11-17(12-10-16)19(24)13-23-20(21-15(3)22-23)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone?
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 319.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 56528700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).