(3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone

C26H29N5O2S — CID 18690345

About (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone

(3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone (PubChem CID 18690345) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone
• PubChem CID: 18690345
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone
• SMILES: CCCCCC1CCC(c2nnc(-c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cc3)s2)CC1
• InChI: InChI=1S/C26H29N5O2S/c1-2-3-4-7-18-10-12-19(13-11-18)24-27-28-25(34-24)20-14-16-21(17-15-20)26(32)30-22-8-5-6-9-23(22)31(33)29-30/h5-6,8-9,14-19H,2-4,7,10-13H2,1H3
• InChIKey: XGVRKYADNGVFCL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?

The IUPAC name of (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone (CID 18690345) is (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone.

What is the SMILES notation for (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?

The canonical SMILES for (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone is CCCCCC1CCC(c2nnc(-c3ccc(C(=O)n4n[n+]([O-])c5ccccc54)cc3)s2)CC1.

What is the InChIKey of (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?

The InChIKey is XGVRKYADNGVFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-2-3-4-7-18-10-12-19(13-11-18)24-27-28-25(34-24)20-14-16-21(17-15-20)26(32)30-22-8-5-6-9-23(22)31(33)29-30/h5-6,8-9,14-19H,2-4,7,10-13H2,1H3.

What are the key properties of (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone?

(3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone has a molecular weight of 475.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxidobenzotriazol-3-ium-1-yl)-[4-[5-(4-pentylcyclohexyl)-1,3,4-thiadiazol-2-yl]phenyl]methanone is sourced from PubChem (CID 18690345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).