5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium

C24H26N3S+ — CID 173184926

IUPAC5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium
SMILESCc1ccc(CSc2[nH]nc[n+]2C)c(-c2cccc(C)c2C2=CC=CCC2)c1
InChIInChI=1S/C24H25N3S/c1-17-12-13-20(15-28-24-26-25-16-27(24)3)22(14-17)21-11-7-8-18(2)23(21)19-9-5-4-6-10-19/h4-5,7-9,11-14,16H,6,10,15H2,1-3H3/p+1
InChIKeyWDSQOYLADPCRHZ-UHFFFAOYSA-O
MW388.56 g/mol
LogP5.54
Rot. Bonds5

About 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium

5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium (PubChem CID 173184926) has the molecular formula C24H26N3S+ and a molecular weight of 388.56 g/mol. Its IUPAC name is 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium
PubChem CID173184926
Molecular FormulaC24H26N3S+
Molecular Weight388.56 g/mol
Exact Mass388.18
IUPAC Name5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium
SMILESCc1ccc(CSc2[nH]nc[n+]2C)c(-c2cccc(C)c2C2=CC=CCC2)c1
InChIInChI=1S/C24H25N3S/c1-17-12-13-20(15-28-24-26-25-16-27(24)3)22(14-17)21-11-7-8-18(2)23(21)19-9-5-4-6-10-19/h4-5,7-9,11-14,16H,6,10,15H2,1-3H3/p+1
InChIKeyWDSQOYLADPCRHZ-UHFFFAOYSA-O
XLogP5.54
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium?
The IUPAC name of 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium (CID 173184926) is 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium.
What is the SMILES notation for 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium?
The canonical SMILES for 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium is Cc1ccc(CSc2[nH]nc[n+]2C)c(-c2cccc(C)c2C2=CC=CCC2)c1.
What is the InChIKey of 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium?
The InChIKey is WDSQOYLADPCRHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3S/c1-17-12-13-20(15-28-24-26-25-16-27(24)3)22(14-17)21-11-7-8-18(2)23(21)19-9-5-4-6-10-19/h4-5,7-9,11-14,16H,6,10,15H2,1-3H3/p+1.
What are the key properties of 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium?
5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium has a molecular weight of 388.56 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-cyclohexa-1,3-dien-1-yl-3-methylphenyl)-4-methylphenyl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-4-ium is sourced from PubChem (CID 173184926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).