5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole

C22H23N3 — CID 126581357

IUPAC5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole
SMILESC=CC(=C)c1nc(C)nn1-c1c(C)cc(-c2ccc(C)cc2)cc1C
InChIInChI=1S/C22H23N3/c1-7-15(3)22-23-18(6)24-25(22)21-16(4)12-20(13-17(21)5)19-10-8-14(2)9-11-19/h7-13H,1,3H2,2,4-6H3
InChIKeyIIZDPJWSMDKZCV-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.37
Rot. Bonds4

About 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole

5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole (PubChem CID 126581357) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole
PubChem CID126581357
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole
SMILESC=CC(=C)c1nc(C)nn1-c1c(C)cc(-c2ccc(C)cc2)cc1C
InChIInChI=1S/C22H23N3/c1-7-15(3)22-23-18(6)24-25(22)21-16(4)12-20(13-17(21)5)19-10-8-14(2)9-11-19/h7-13H,1,3H2,2,4-6H3
InChIKeyIIZDPJWSMDKZCV-UHFFFAOYSA-N
XLogP5.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole
CID 140794539
1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene
CID 123647651
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
1-ethenyl-3-methyl-5-(4-methylphenyl)benzene
CID 167311921
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
3-methyl-1-(2-methylphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 140582477
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;iridium(3+)
CID 58059056
[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
CID 50974728
1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-phenyl-5-propyl-1,2,4-triazole
CID 140803268
5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium
CID 164927747
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole?
The IUPAC name of 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole (CID 126581357) is 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole?
The canonical SMILES for 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole is C=CC(=C)c1nc(C)nn1-c1c(C)cc(-c2ccc(C)cc2)cc1C.
What is the InChIKey of 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole?
The InChIKey is IIZDPJWSMDKZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3/c1-7-15(3)22-23-18(6)24-25(22)21-16(4)12-20(13-17(21)5)19-10-8-14(2)9-11-19/h7-13H,1,3H2,2,4-6H3.
What are the key properties of 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole?
5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole has a molecular weight of 329.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-1-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-3-methyl-1,2,4-triazole is sourced from PubChem (CID 126581357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).