4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H15ClN6OS — CID 142530947

About 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 142530947) has the molecular formula C17H15ClN6OS and a molecular weight of 386.87 g/mol. Its IUPAC name is 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 142530947
• Molecular Formula: C17H15ClN6OS
• Molecular Weight: 386.87 g/mol
• Exact Mass: 386.07
• IUPAC Name: 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1c2nc(CCl)sc2c2cnn(CC3=CCCc4[nH]ncc43)c(=O)c21
• InChI: InChI=1S/C17H15ClN6OS/c1-23-14-11(15-16(23)21-13(5-18)26-15)7-20-24(17(14)25)8-9-3-2-4-12-10(9)6-19-22-12/h3,6-7H,2,4-5,8H2,1H3,(H,19,22)
• InChIKey: WRZNBXDHVPSVFM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.87
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 142530947) is 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(CCl)sc2c2cnn(CC3=CCCc4[nH]ncc43)c(=O)c21.

What is the InChIKey of 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is WRZNBXDHVPSVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6OS/c1-23-14-11(15-16(23)21-13(5-18)26-15)7-20-24(17(14)25)8-9-3-2-4-12-10(9)6-19-22-12/h3,6-7H,2,4-5,8H2,1H3,(H,19,22).

What are the key properties of 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 386.87 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-10-(6,7-dihydro-1H-indazol-4-ylmethyl)-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 142530947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).