(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C19H19ClN4O2S — CID 70979101

IUPAC(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(S(C)(=O)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIInChI=1S/C19H19ClN4O2S/c1-12-11-23(15-6-4-14(20)5-7-15)18-10-16(27(3,25)26)8-9-17(18)24-13(2)21-22-19(12)24/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyPYTYMYALRSVMJP-GFCCVEGCSA-N
MW402.91 g/mol
LogP3.89
Rot. Bonds2

About (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979101) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979101
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(S(C)(=O)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIInChI=1S/C19H19ClN4O2S/c1-12-11-23(15-6-4-14(20)5-7-15)18-10-16(27(3,25)26)8-9-17(18)24-13(2)21-22-19(12)24/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyPYTYMYALRSVMJP-GFCCVEGCSA-N
XLogP3.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979101) is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(S(C)(=O)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C.
What is the InChIKey of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is PYTYMYALRSVMJP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-12-11-23(15-6-4-14(20)5-7-15)18-10-16(27(3,25)26)8-9-17(18)24-13(2)21-22-19(12)24/h4-10,12H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 402.91 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-methylsulfonyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).