[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C15H21N9O6S — CID 135213714

About [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213714) has the molecular formula C15H21N9O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
• PubChem CID: 135213714
• Molecular Formula: C15H21N9O6S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.13
• IUPAC Name: [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
• SMILES: CN(C)C(=O)C1c2c(c(Cn3cc(CN)nn3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C15H21N9O6S/c1-20(2)14(25)13-12-11(10-7-23(13)15(26)24(10)30-31(27,28)29)9(18-21(12)3)6-22-5-8(4-16)17-19-22/h5,10,13H,4,6-7,16H2,1-3H3,(H,27,28,29)
• InChIKey: JIVVDNDGGCHTMF-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 182.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

The IUPAC name of [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213714) is [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

What is the SMILES notation for [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

The canonical SMILES for [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CN(C)C(=O)C1c2c(c(Cn3cc(CN)nn3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

The InChIKey is JIVVDNDGGCHTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N9O6S/c1-20(2)14(25)13-12-11(10-7-23(13)15(26)24(10)30-31(27,28)29)9(18-21(12)3)6-22-5-8(4-16)17-19-22/h5,10,13H,4,6-7,16H2,1-3H3,(H,27,28,29).

What are the key properties of [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?

[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 455.46 g/mol, XLogP of -1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).