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

C15H11ClN4S — CID 2617672

IUPAC1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESClc1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-21-15-19-18-14-17-12-3-1-2-4-13(12)20(14)15/h1-8H,9H2,(H,17,18)
InChIKeyQYPILBJGOGPKKB-UHFFFAOYSA-N
MW314.80 g/mol
LogP4.16
Rot. Bonds3

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

1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2617672) has the molecular formula C15H11ClN4S and a molecular weight of 314.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2617672
Molecular FormulaC15H11ClN4S
Molecular Weight314.80 g/mol
Exact Mass314.04
IUPAC Name1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESClc1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-21-15-19-18-14-17-12-3-1-2-4-13(12)20(14)15/h1-8H,9H2,(H,17,18)
InChIKeyQYPILBJGOGPKKB-UHFFFAOYSA-N
XLogP4.16
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 25329317
N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2705274
N-phenyl-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 16580210
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 17190757
1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 7160511
2-methyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 18085475
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)thiophene-2-carbonitrile
CID 166336807
1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 2617590
1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 22107896
3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 24650903
N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 18100442
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2648657

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2617672) is 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is Clc1ccc(CSc2n[nH]c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is QYPILBJGOGPKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4S/c16-11-7-5-10(6-8-11)9-21-15-19-18-14-17-12-3-1-2-4-13(12)20(14)15/h1-8H,9H2,(H,17,18).
What are the key properties of 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 314.80 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2617672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).