(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C19H17BrN4 — CID 163624987

IUPAC(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccc(C2=N[C@@H](C)c3nnc(C)n3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C19H17BrN4/c1-11-4-6-14(7-5-11)18-16-10-15(20)8-9-17(16)24-13(3)22-23-19(24)12(2)21-18/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyHRGHPLAUXSHSJZ-LBPRGKRZSA-N
MW381.28 g/mol
LogP4.56
Rot. Bonds1

About (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 163624987) has the molecular formula C19H17BrN4 and a molecular weight of 381.28 g/mol. Its IUPAC name is (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID163624987
Molecular FormulaC19H17BrN4
Molecular Weight381.28 g/mol
Exact Mass380.06
IUPAC Name(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1ccc(C2=N[C@@H](C)c3nnc(C)n3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C19H17BrN4/c1-11-4-6-14(7-5-11)18-16-10-15(20)8-9-17(16)24-13(3)22-23-19(24)12(2)21-18/h4-10,12H,1-3H3/t12-/m0/s1
InChIKeyHRGHPLAUXSHSJZ-LBPRGKRZSA-N
XLogP4.56
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 163624987) is (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1ccc(C2=N[C@@H](C)c3nnc(C)n3-c3ccc(Br)cc32)cc1.
What is the InChIKey of (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is HRGHPLAUXSHSJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17BrN4/c1-11-4-6-14(7-5-11)18-16-10-15(20)8-9-17(16)24-13(3)22-23-19(24)12(2)21-18/h4-10,12H,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 381.28 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 163624987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).