(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C18H17ClN4S — CID 91428960

IUPAC(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCSc1ccc(-c2nnc3n2-c2ccc(Cl)cc2NC[C@H]3C)cc1
InChIInChI=1S/C18H17ClN4S/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1
InChIKeyNYOAQIPWNZNVER-LLVKDONJSA-N
MW356.88 g/mol
LogP4.84
Rot. Bonds2

About (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 91428960) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID91428960
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCSc1ccc(-c2nnc3n2-c2ccc(Cl)cc2NC[C@H]3C)cc1
InChIInChI=1S/C18H17ClN4S/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1
InChIKeyNYOAQIPWNZNVER-LLVKDONJSA-N
XLogP4.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 91428960) is (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is CSc1ccc(-c2nnc3n2-c2ccc(Cl)cc2NC[C@H]3C)cc1.
What is the InChIKey of (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is NYOAQIPWNZNVER-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClN4S/c1-11-10-20-15-9-13(19)5-8-16(15)23-17(11)21-22-18(23)12-3-6-14(24-2)7-4-12/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
(4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 356.88 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-chloro-4-methyl-1-(4-methylsulfanylphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 91428960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).