3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C18H16N6S2 — CID 1234158

IUPAC3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H16N6S2/c1-23-16(13-8-4-2-5-9-13)20-22-18(23)26-12-15-19-21-17(25)24(15)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,21,25)
InChIKeyDUAUEUKKFYFOIT-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.02
Rot. Bonds5

About 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1234158) has the molecular formula C18H16N6S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1234158
Molecular FormulaC18H16N6S2
Molecular Weight380.50 g/mol
Exact Mass380.09
IUPAC Name3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H16N6S2/c1-23-16(13-8-4-2-5-9-13)20-22-18(23)26-12-15-19-21-17(25)24(15)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,21,25)
InChIKeyDUAUEUKKFYFOIT-UHFFFAOYSA-N
XLogP4.02
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2612925
4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline
CID 663158
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2814541
2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 661324
3-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2814542
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-N-(2-methylphenyl)-6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 2105306
3-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-phenylpropanamide
CID 2237442
2-{2-[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2813648

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1234158) is 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DUAUEUKKFYFOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S2/c1-23-16(13-8-4-2-5-9-13)20-22-18(23)26-12-15-19-21-17(25)24(15)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,21,25).
What are the key properties of 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 380.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1234158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).