4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3S — CID 864201

IUPAC4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)15-17-18-16(20)19(15)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyIZMAPVDOLCBTKI-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.96
Rot. Bonds3

About 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 864201) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID864201
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)15-17-18-16(20)19(15)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyIZMAPVDOLCBTKI-UHFFFAOYSA-N
XLogP3.96
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
1-(4-benzylpiperazin-1-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 27671401
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
4-benzyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 854799
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-amino-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 64573237
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
N-benzyl-N-(2-methoxyethyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 31236199
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51950284

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 864201) is 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IZMAPVDOLCBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)15-17-18-16(20)19(15)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20).
What are the key properties of 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 864201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).