5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate

C16H11N4S- — CID 4963878

IUPAC5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate
SMILES[S-]c1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1
InChIInChI=1S/C16H12N4S/c21-16-19-18-15(20(16)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,19,21)/p-1
InChIKeyFIDZHWGHYSFPCS-UHFFFAOYSA-M
MW291.36 g/mol
LogP3.32
Rot. Bonds2

About 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate

5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate (PubChem CID 4963878) has the molecular formula C16H11N4S- and a molecular weight of 291.36 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate
PubChem CID4963878
Molecular FormulaC16H11N4S-
Molecular Weight291.36 g/mol
Exact Mass291.07
IUPAC Name5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate
SMILES[S-]c1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1
InChIInChI=1S/C16H12N4S/c21-16-19-18-15(20(16)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,19,21)/p-1
InChIKeyFIDZHWGHYSFPCS-UHFFFAOYSA-M
XLogP3.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3346025
2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 172640667
2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxyacetamide
CID 135731941
methane;3-phenyl-1H-indole
CID 167711687
3-[1-(4-phenylphenyl)tetrazol-5-yl]-1H-indole
CID 822975
methyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 135737324
N-benzyl-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135710413
1-(2-ethylpiperidin-1-yl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 135840928
ethyl (2S)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 136803232
ethyl 2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4172915
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135558130

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate?
The IUPAC name of 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate (CID 4963878) is 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate.
What is the SMILES notation for 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate?
The canonical SMILES for 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate is [S-]c1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1.
What is the InChIKey of 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate?
The InChIKey is FIDZHWGHYSFPCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N4S/c21-16-19-18-15(20(16)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,19,21)/p-1.
What are the key properties of 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate?
5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate has a molecular weight of 291.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 4963878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).