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

C19H19ClN4 — CID 130253977

IUPAC(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C19H19ClN4/c1-12-4-9-17-18(10-12)23(16-7-5-15(20)6-8-16)11-13(2)19-22-21-14(3)24(17)19/h4-10,13H,11H2,1-3H3/t13-/m1/s1
InChIKeyBSAMTOMVFGPBKF-CYBMUJFWSA-N
MW338.84 g/mol
LogP4.79
Rot. Bonds1

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

(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 130253977) has the molecular formula C19H19ClN4 and a molecular weight of 338.84 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID130253977
Molecular FormulaC19H19ClN4
Molecular Weight338.84 g/mol
Exact Mass338.13
IUPAC Name(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C19H19ClN4/c1-12-4-9-17-18(10-12)23(16-7-5-15(20)6-8-16)11-13(2)19-22-21-14(3)24(17)19/h4-10,13H,11H2,1-3H3/t13-/m1/s1
InChIKeyBSAMTOMVFGPBKF-CYBMUJFWSA-N
XLogP4.79
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-5-methyl-1,3,4-oxadiazole
CID 70979010
(4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979282
[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979178
[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979061
8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979132
(4R)-8-bromo-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979392
5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
CID 89180930
5-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazin-2-amine
CID 70978622
4-[1,4-dimethyl-8-(2-oxo-1-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
CID 123297018
6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979761
(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979758
1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253905

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 130253977) is (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is BSAMTOMVFGPBKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClN4/c1-12-4-9-17-18(10-12)23(16-7-5-15(20)6-8-16)11-13(2)19-22-21-14(3)24(17)19/h4-10,13H,11H2,1-3H3/t13-/m1/s1.
What are the key properties of (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 338.84 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 130253977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).