8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H16Cl2N4S — CID 3070046

IUPAC8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSc3ccccc3)n1-2
InChIInChI=1S/C23H16Cl2N4S/c24-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)25)26-13-21-27-28-22(29(20)21)14-30-16-6-2-1-3-7-16/h1-12H,13-14H2
InChIKeyFCGASBQOWFUKKE-UHFFFAOYSA-N
MW451.38 g/mol
LogP6.22
Rot. Bonds4

About 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 3070046) has the molecular formula C23H16Cl2N4S and a molecular weight of 451.38 g/mol. Its IUPAC name is 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID3070046
Molecular FormulaC23H16Cl2N4S
Molecular Weight451.38 g/mol
Exact Mass450.05
IUPAC Name8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSc3ccccc3)n1-2
InChIInChI=1S/C23H16Cl2N4S/c24-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)25)26-13-21-27-28-22(29(20)21)14-30-16-6-2-1-3-7-16/h1-12H,13-14H2
InChIKeyFCGASBQOWFUKKE-UHFFFAOYSA-N
XLogP6.22
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 3070046) is 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(CSc3ccccc3)n1-2.
What is the InChIKey of 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is FCGASBQOWFUKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4S/c24-15-10-11-20-18(12-15)23(17-8-4-5-9-19(17)25)26-13-21-27-28-22(29(20)21)14-30-16-6-2-1-3-7-16/h1-12H,13-14H2.
What are the key properties of 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 451.38 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-chlorophenyl)-1-(phenylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 3070046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).