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

C13H14N4S — CID 806411

IUPAC4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1C
InChIInChI=1S/C13H14N4S/c1-8-10(7-12-15-16-13(18)17(12)2)9-5-3-4-6-11(9)14-8/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKeyBYZVOCXJMZFPRF-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.86
Rot. Bonds2

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

4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 806411) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID806411
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1C
InChIInChI=1S/C13H14N4S/c1-8-10(7-12-15-16-13(18)17(12)2)9-5-3-4-6-11(9)14-8/h3-6,14H,7H2,1-2H3,(H,16,18)
InChIKeyBYZVOCXJMZFPRF-UHFFFAOYSA-N
XLogP2.86
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 806411) is 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BYZVOCXJMZFPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-8-10(7-12-15-16-13(18)17(12)2)9-5-3-4-6-11(9)14-8/h3-6,14H,7H2,1-2H3,(H,16,18).
What are the key properties of 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 258.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 806411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).