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

C13H14N4S2 — CID 2822093

IUPAC4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1SCc1n[nH]c(=S)n1C
InChIInChI=1S/C13H14N4S2/c1-8-12(9-5-3-4-6-10(9)14-8)19-7-11-15-16-13(18)17(11)2/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKeyXPBITWTYLPFDBD-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.56
Rot. Bonds3

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

4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2822093) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2822093
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1SCc1n[nH]c(=S)n1C
InChIInChI=1S/C13H14N4S2/c1-8-12(9-5-3-4-6-10(9)14-8)19-7-11-15-16-13(18)17(11)2/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKeyXPBITWTYLPFDBD-UHFFFAOYSA-N
XLogP3.56
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-ethyl-5-[(2-methyl-1H-indol-3-yl)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 758311
3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 758269
3-(2,3-dimethyl-1H-indol-5-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 799886
5-(1H-indol-3-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2768890
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((2-methyl-1H-indol-3-yl)methyl)-4-(2-propenyl)-
CID 898335
3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 754482
4-Methyl-5-(2-methyl-1H-indol-3-ylmethyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 806411
2-(2-Methyl-1H-indol-3-ylsulfanyl)-ethylamine
CID 2049520
5-(1h-Indol-2-yl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
CID 2393489
4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 2821960
1-methyl-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]pyrrolidin-2-imine
CID 13089145
4-Amino-3-(1H-indol-2-yl)-1H-1,2,4-triazole-5(4H)-thione
CID 135704460

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 2822093) is 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cc1[nH]c2ccccc2c1SCc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XPBITWTYLPFDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S2/c1-8-12(9-5-3-4-6-10(9)14-8)19-7-11-15-16-13(18)17(11)2/h3-6,14H,7H2,1-2H3,(H,16,18).
What are the key properties of 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 290.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-1H-indol-3-yl)sulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2822093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).