5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C34H27ClN4 — CID 101078677

IUPAC5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESClc1cccc(C2CC3(c4ccccc4)N(c4ccccc4)N=C(c4ccccc4)N3c3ccccc3N2)c1
InChIInChI=1S/C34H27ClN4/c35-28-18-12-15-26(23-28)31-24-34(27-16-6-2-7-17-27)38(32-22-11-10-21-30(32)36-31)33(25-13-4-1-5-14-25)37-39(34)29-19-8-3-9-20-29/h1-23,31,36H,24H2
InChIKeyIJFZDYDUBMSKCX-UHFFFAOYSA-N
MW527.07 g/mol
LogP8.44
Rot. Bonds4

About 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 101078677) has the molecular formula C34H27ClN4 and a molecular weight of 527.07 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID101078677
Molecular FormulaC34H27ClN4
Molecular Weight527.07 g/mol
Exact Mass526.19
IUPAC Name5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESClc1cccc(C2CC3(c4ccccc4)N(c4ccccc4)N=C(c4ccccc4)N3c3ccccc3N2)c1
InChIInChI=1S/C34H27ClN4/c35-28-18-12-15-26(23-28)31-24-34(27-16-6-2-7-17-27)38(32-22-11-10-21-30(32)36-31)33(25-13-4-1-5-14-25)37-39(34)29-19-8-3-9-20-29/h1-23,31,36H,24H2
InChIKeyIJFZDYDUBMSKCX-UHFFFAOYSA-N
XLogP8.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 101078677) is 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is Clc1cccc(C2CC3(c4ccccc4)N(c4ccccc4)N=C(c4ccccc4)N3c3ccccc3N2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is IJFZDYDUBMSKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN4/c35-28-18-12-15-26(23-28)31-24-34(27-16-6-2-7-17-27)38(32-22-11-10-21-30(32)36-31)33(25-13-4-1-5-14-25)37-39(34)29-19-8-3-9-20-29/h1-23,31,36H,24H2.
What are the key properties of 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 527.07 g/mol, XLogP of 8.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-1,3,3a-triphenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 101078677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).