3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H13ClN4S — CID 135744809

IUPAC3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cc4cc(Cl)ccc4[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13ClN4S/c1-10-2-5-13(6-3-10)22-16(20-21-17(22)23)15-9-11-8-12(18)4-7-14(11)19-15/h2-9,19H,1H3,(H,21,23)
InChIKeyGRXOCLXYYIEHHR-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.04
Rot. Bonds2

About 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135744809) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135744809
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3cc4cc(Cl)ccc4[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C17H13ClN4S/c1-10-2-5-13(6-3-10)22-16(20-21-17(22)23)15-9-11-8-12(18)4-7-14(11)19-15/h2-9,19H,1H3,(H,21,23)
InChIKeyGRXOCLXYYIEHHR-UHFFFAOYSA-N
XLogP5.04
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135744809) is 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3cc4cc(Cl)ccc4[nH]3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GRXOCLXYYIEHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c1-10-2-5-13(6-3-10)22-16(20-21-17(22)23)15-9-11-8-12(18)4-7-14(11)19-15/h2-9,19H,1H3,(H,21,23).
What are the key properties of 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.84 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135744809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).