3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C17H14N4S — CID 3287082

IUPAC3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2c[nH]c3ccccc23)n1-c1ccccc1
InChIInChI=1S/C17H14N4S/c22-17-20-19-16(21(17)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,18H,10H2,(H,20,22)
InChIKeyKWXJFDXNNYPOGY-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.00
Rot. Bonds3

About 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3287082) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3287082
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cc2c[nH]c3ccccc23)n1-c1ccccc1
InChIInChI=1S/C17H14N4S/c22-17-20-19-16(21(17)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,18H,10H2,(H,20,22)
InChIKeyKWXJFDXNNYPOGY-UHFFFAOYSA-N
XLogP4.00
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 86272985
4-amino-3-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 11108047
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
2-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 4289931
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 17372011
5-(1H-indol-3-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 10728167
3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 141167256
3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11741851

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3287082) is 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cc2c[nH]c3ccccc23)n1-c1ccccc1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KWXJFDXNNYPOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c22-17-20-19-16(21(17)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,18H,10H2,(H,20,22).
What are the key properties of 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 306.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3287082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).