6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile

C18H15BrN6 — CID 70978999

IUPAC6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C#N)cn1)CC2C
InChIInChI=1S/C18H15BrN6/c1-11-10-24(17-6-3-13(8-20)9-21-17)16-7-14(19)4-5-15(16)25-12(2)22-23-18(11)25/h3-7,9,11H,10H2,1-2H3
InChIKeyPMRJDDMKJMDBCB-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.86
Rot. Bonds1

About 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile

6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile (PubChem CID 70978999) has the molecular formula C18H15BrN6 and a molecular weight of 395.26 g/mol. Its IUPAC name is 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile
PubChem CID70978999
Molecular FormulaC18H15BrN6
Molecular Weight395.26 g/mol
Exact Mass394.05
IUPAC Name6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C#N)cn1)CC2C
InChIInChI=1S/C18H15BrN6/c1-11-10-24(17-6-3-13(8-20)9-21-17)16-7-14(19)4-5-15(16)25-12(2)22-23-18(11)25/h3-7,9,11H,10H2,1-2H3
InChIKeyPMRJDDMKJMDBCB-UHFFFAOYSA-N
XLogP3.86
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile (CID 70978999) is 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile is Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C#N)cn1)CC2C.
What is the InChIKey of 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile?
The InChIKey is PMRJDDMKJMDBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6/c1-11-10-24(17-6-3-13(8-20)9-21-17)16-7-14(19)4-5-15(16)25-12(2)22-23-18(11)25/h3-7,9,11H,10H2,1-2H3.
What are the key properties of 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile?
6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile has a molecular weight of 395.26 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-bromo-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 70978999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).