4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

C19H21N3S2 — CID 17373145

IUPAC4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2c(CSCc3ccccc3C)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3S2/c1-14-7-9-16(10-8-14)11-22-18(20-21-19(22)23)13-24-12-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyBBZASKSBUBFJGQ-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.04
Rot. Bonds6

About 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17373145) has the molecular formula C19H21N3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17373145
Molecular FormulaC19H21N3S2
Molecular Weight355.53 g/mol
Exact Mass355.12
IUPAC Name4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2c(CSCc3ccccc3C)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3S2/c1-14-7-9-16(10-8-14)11-22-18(20-21-19(22)23)13-24-12-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyBBZASKSBUBFJGQ-UHFFFAOYSA-N
XLogP5.04
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 720822
4-ethyl-5-{[(4-methylbenzyl)thio]methyl}-4H-1,2,4-triazole-3-thiol
CID 918815
4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562891
3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 146571955
4-[2-[(2,4-difluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572114
4-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572119
beta-Lactamase-IN-7
CID 146572129
4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425183

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17373145) is 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2c(CSCc3ccccc3C)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BBZASKSBUBFJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S2/c1-14-7-9-16(10-8-14)11-22-18(20-21-19(22)23)13-24-12-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,21,23).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 355.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17373145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).