5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

C23H22N6 — CID 90139161

IUPAC5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
SMILESCc1ccc(N2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1
InChIInChI=1S/C23H22N6/c1-15-3-7-19(8-4-15)28-12-11-23-27-26-16(2)29(23)20-9-5-17(13-21(20)28)18-6-10-22(24)25-14-18/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25)
InChIKeyGQURAPDYAFQWBR-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.22
Rot. Bonds2

About 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (PubChem CID 90139161) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
PubChem CID90139161
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
SMILESCc1ccc(N2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1
InChIInChI=1S/C23H22N6/c1-15-3-7-19(8-4-15)28-12-11-23-27-26-16(2)29(23)20-9-5-17(13-21(20)28)18-6-10-22(24)25-14-18/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25)
InChIKeyGQURAPDYAFQWBR-UHFFFAOYSA-N
XLogP4.22
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The IUPAC name of 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (CID 90139161) is 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.
What is the SMILES notation for 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The canonical SMILES for 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is Cc1ccc(N2CCc3nnc(C)n3-c3ccc(-c4ccc(N)nc4)cc32)cc1.
What is the InChIKey of 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
The InChIKey is GQURAPDYAFQWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-15-3-7-19(8-4-15)28-12-11-23-27-26-16(2)29(23)20-9-5-17(13-21(20)28)18-6-10-22(24)25-14-18/h3-10,13-14H,11-12H2,1-2H3,(H2,24,25).
What are the key properties of 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?
5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine has a molecular weight of 382.47 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is sourced from PubChem (CID 90139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).