5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C13H14N4S — CID 68858969

IUPAC5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1c(C)n(C)c2ccc(-c3nc(=S)[nH][nH]3)cc12
InChIInChI=1S/C13H14N4S/c1-7-8(2)17(3)11-5-4-9(6-10(7)11)12-14-13(18)16-15-12/h4-6H,1-3H3,(H2,14,15,16,18)
InChIKeyCXZHIAIMORWNMU-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.24
Rot. Bonds1

About 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 68858969) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID68858969
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1c(C)n(C)c2ccc(-c3nc(=S)[nH][nH]3)cc12
InChIInChI=1S/C13H14N4S/c1-7-8(2)17(3)11-5-4-9(6-10(7)11)12-14-13(18)16-15-12/h4-6H,1-3H3,(H2,14,15,16,18)
InChIKeyCXZHIAIMORWNMU-UHFFFAOYSA-N
XLogP3.24
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.24
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 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 68858969) is 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1c(C)n(C)c2ccc(-c3nc(=S)[nH][nH]3)cc12.
What is the InChIKey of 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CXZHIAIMORWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-7-8(2)17(3)11-5-4-9(6-10(7)11)12-14-13(18)16-15-12/h4-6H,1-3H3,(H2,14,15,16,18).
What are the key properties of 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 258.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3-trimethylindol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 68858969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).