3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

C15H11ClN6S — CID 57343408

IUPAC3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2nnc3ccccc32)n1-c1cccc(Cl)c1
InChIInChI=1S/C15H11ClN6S/c16-10-4-3-5-11(8-10)22-14(18-19-15(22)23)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2,(H,19,23)
InChIKeyUWYNWIGJEWWVIJ-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.38
Rot. Bonds3

About 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione

3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 57343408) has the molecular formula C15H11ClN6S and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID57343408
Molecular FormulaC15H11ClN6S
Molecular Weight342.82 g/mol
Exact Mass342.05
IUPAC Name3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2nnc3ccccc32)n1-c1cccc(Cl)c1
InChIInChI=1S/C15H11ClN6S/c16-10-4-3-5-11(8-10)22-14(18-19-15(22)23)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2,(H,19,23)
InChIKeyUWYNWIGJEWWVIJ-UHFFFAOYSA-N
XLogP3.38
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 14448176
3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
CID 14448175
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
CID 24740293
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 24740292
4-(3-chlorophenyl)-3-[(4-methylanilino)methyl]-1H-1,2,4-triazole-5-thione
CID 865289
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
3-(2-chlorophenyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 899210
2-[3-(benzotriazol-1-ylmethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-1-(4-chlorophenyl)ethanone
CID 4752705
2-(benzotriazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323586
bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride
CID 163329748
4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 57343408) is 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cn2nnc3ccccc32)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UWYNWIGJEWWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6S/c16-10-4-3-5-11(8-10)22-14(18-19-15(22)23)9-21-13-7-2-1-6-12(13)17-20-21/h1-8H,9H2,(H,19,23).
What are the key properties of 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 342.82 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 57343408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).