4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione

C15H11ClN4S — CID 141384758

IUPAC4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
SMILESS=c1[nH]nc2n(Cc3ccc(Cl)cc3)c3ccccc3n12
InChIInChI=1S/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-19-12-3-1-2-4-13(12)20-14(19)17-18-15(20)21/h1-8H,9H2,(H,18,21)
InChIKeyPWQXSBATWJJDAN-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.05
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione

4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione (PubChem CID 141384758) has the molecular formula C15H11ClN4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
PubChem CID141384758
Molecular FormulaC15H11ClN4S
Molecular Weight314.80 g/mol
Exact Mass314.04
IUPAC Name4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
SMILESS=c1[nH]nc2n(Cc3ccc(Cl)cc3)c3ccccc3n12
InChIInChI=1S/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-19-12-3-1-2-4-13(12)20-14(19)17-18-15(20)21/h1-8H,9H2,(H,18,21)
InChIKeyPWQXSBATWJJDAN-UHFFFAOYSA-N
XLogP4.05
TPSA38.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 1243921
10-[(4-fluorophenyl)methyl]-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
CID 10979812
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746
3-(4-chlorophenoxy)-4-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 101438306
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
4-benzyl-N-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-amine
CID 2772773
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7064071
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321459
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one
CID 71594494
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione (CID 141384758) is 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione is S=c1[nH]nc2n(Cc3ccc(Cl)cc3)c3ccccc3n12.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The InChIKey is PWQXSBATWJJDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-19-12-3-1-2-4-13(12)20-14(19)17-18-15(20)21/h1-8H,9H2,(H,18,21).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione has a molecular weight of 314.80 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione is sourced from PubChem (CID 141384758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).