7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine

C18H17N3O — CID 102471621

IUPAC7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
SMILESCc1cc(C)c2c(c1)-n1nc(-c3ccccc3)nc1CCO2
InChIInChI=1S/C18H17N3O/c1-12-10-13(2)17-15(11-12)21-16(8-9-22-17)19-18(20-21)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyPEPAMSUZEDXVKF-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.49
Rot. Bonds1

About 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine

7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine (PubChem CID 102471621) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
PubChem CID102471621
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
SMILESCc1cc(C)c2c(c1)-n1nc(-c3ccccc3)nc1CCO2
InChIInChI=1S/C18H17N3O/c1-12-10-13(2)17-15(11-12)21-16(8-9-22-17)19-18(20-21)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3
InChIKeyPEPAMSUZEDXVKF-UHFFFAOYSA-N
XLogP3.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine with MolForge

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Related Compounds

2-methyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine
CID 11008969
1-(2-methylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 134846974
5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
CID 71073412
5-bromo-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 165473676
6,8-dimethyl-2-phenylquinazoline
CID 132546022
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 50800561
1-(2,6-dimethylphenyl)-5-methyl-3-phenyl-1,2,4-triazole
CID 140601898
2-(3,4-dimethylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 123624299
5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole
CID 24764267
1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515
2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
CID 177047233
11,23,35-trimethyl-5,17,29-triphenyl-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30-hexazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
CID 101410343

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
The IUPAC name of 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine (CID 102471621) is 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine.
What is the SMILES notation for 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
The canonical SMILES for 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine is Cc1cc(C)c2c(c1)-n1nc(-c3ccccc3)nc1CCO2.
What is the InChIKey of 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
The InChIKey is PEPAMSUZEDXVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-10-13(2)17-15(11-12)21-16(8-9-22-17)19-18(20-21)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine?
7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine has a molecular weight of 291.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-2-phenyl-4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine is sourced from PubChem (CID 102471621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).