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

C17H13ClN4S — CID 3079562

IUPAC3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(-c2n[nH]c(=S)n2-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClN4S/c1-10-13-9-11(18)7-8-14(13)19-15(10)16-20-21-17(23)22(16)12-5-3-2-4-6-12/h2-9,19H,1H3,(H,21,23)
InChIKeyATWSTLHCGGSGAR-UHFFFAOYSA-N
MW340.84 g/mol
LogP5.04
Rot. Bonds2

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

3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3079562) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3079562
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(-c2n[nH]c(=S)n2-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClN4S/c1-10-13-9-11(18)7-8-14(13)19-15(10)16-20-21-17(23)22(16)12-5-3-2-4-6-12/h2-9,19H,1H3,(H,21,23)
InChIKeyATWSTLHCGGSGAR-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': '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 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3079562) is 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1c(-c2n[nH]c(=S)n2-c2ccccc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ATWSTLHCGGSGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c1-10-13-9-11(18)7-8-14(13)19-15(10)16-20-21-17(23)22(16)12-5-3-2-4-6-12/h2-9,19H,1H3,(H,21,23).
What are the key properties of 3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-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-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3079562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).