1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one

C22H24N4O — CID 90366870

IUPAC1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESC=CCn1c(CCC(=O)Cc2ccc(C)cc2C)nnc1-c1cccnc1
InChIInChI=1S/C22H24N4O/c1-4-12-26-21(24-25-22(26)19-6-5-11-23-15-19)10-9-20(27)14-18-8-7-16(2)13-17(18)3/h4-8,11,13,15H,1,9-10,12,14H2,2-3H3
InChIKeyHFBCIIBWDGTIBL-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.89
Rot. Bonds8

About 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one

1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 90366870) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID90366870
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESC=CCn1c(CCC(=O)Cc2ccc(C)cc2C)nnc1-c1cccnc1
InChIInChI=1S/C22H24N4O/c1-4-12-26-21(24-25-22(26)19-6-5-11-23-15-19)10-9-20(27)14-18-8-7-16(2)13-17(18)3/h4-8,11,13,15H,1,9-10,12,14H2,2-3H3
InChIKeyHFBCIIBWDGTIBL-UHFFFAOYSA-N
XLogP3.89
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one (CID 90366870) is 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one is C=CCn1c(CCC(=O)Cc2ccc(C)cc2C)nnc1-c1cccnc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is HFBCIIBWDGTIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-4-12-26-21(24-25-22(26)19-6-5-11-23-15-19)10-9-20(27)14-18-8-7-16(2)13-17(18)3/h4-8,11,13,15H,1,9-10,12,14H2,2-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 360.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 90366870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).