1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C22H23N7OS — CID 130253905

About 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 130253905) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

• Compound Name: 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• PubChem CID: 130253905
• Molecular Formula: C22H23N7OS
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.17
• IUPAC Name: 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
• SMILES: Cc1nnc2n1-c1ccc(-c3cnn(C)n3)cc1N(c1ccc(S(C)=O)cc1)CC2C
• InChI: InChI=1S/C22H23N7OS/c1-14-13-28(17-6-8-18(9-7-17)31(4)30)21-11-16(19-12-23-27(3)26-19)5-10-20(21)29-15(2)24-25-22(14)29/h5-12,14H,13H2,1-4H3
• InChIKey: URVVXAOCUZXZMH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The IUPAC name of 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 130253905) is 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

What is the SMILES notation for 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The canonical SMILES for 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(-c3cnn(C)n3)cc1N(c1ccc(S(C)=O)cc1)CC2C.

What is the InChIKey of 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

The InChIKey is URVVXAOCUZXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-14-13-28(17-6-8-18(9-7-17)31(4)30)21-11-16(19-12-23-27(3)26-19)5-10-20(21)29-15(2)24-25-22(14)29/h5-12,14H,13H2,1-4H3.

What are the key properties of 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?

1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 433.54 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 130253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).