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

C17H13ClN4S — CID 135555709

IUPAC4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3cc(Cl)ccc3[nH]2)n1Cc1ccccc1
InChIInChI=1S/C17H13ClN4S/c18-13-6-7-14-12(8-13)9-15(19-14)16-20-21-17(23)22(16)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,21,23)
InChIKeyGWNYTWDJNCGVQR-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.79
Rot. Bonds3

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

4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135555709) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135555709
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3cc(Cl)ccc3[nH]2)n1Cc1ccccc1
InChIInChI=1S/C17H13ClN4S/c18-13-6-7-14-12(8-13)9-15(19-14)16-20-21-17(23)22(16)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,21,23)
InChIKeyGWNYTWDJNCGVQR-UHFFFAOYSA-N
XLogP4.79
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.79
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-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135744809
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
3-[(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 146562863
4-benzyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1388410
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
4-benzyl-5-sulfanylidene-1H-1,2,4-triazole-3-carboxamide
CID 23459226
4-benzyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 3725535
2-(5-chloro-1H-indol-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 137185111
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3079562
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione (CID 135555709) is 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3cc(Cl)ccc3[nH]2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GWNYTWDJNCGVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c18-13-6-7-14-12(8-13)9-15(19-14)16-20-21-17(23)22(16)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,21,23).
What are the key properties of 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 340.84 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(5-chloro-1H-indol-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135555709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).