10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride

C29H30ClN5O2S — CID 150128947

About 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride

10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride (PubChem CID 150128947) has the molecular formula C29H30ClN5O2S and a molecular weight of 548.11 g/mol. Its IUPAC name is 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride.

Molecular Properties

• Compound Name: 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride
• PubChem CID: 150128947
• Molecular Formula: C29H30ClN5O2S
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.18
• IUPAC Name: 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride
• SMILES: Cc1nnn(C)c1-c1cnc2c3sc(C(=O)Cl)c(C(C)C)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C29H30ClN5O2S/c1-16(2)22-26-28(38-27(22)29(30)36)23-21(14-20(15-31-23)24-17(3)32-33-34(24)4)35(26)25(18-8-6-5-7-9-18)19-10-12-37-13-11-19/h5-9,14-16,19,25H,10-13H2,1-4H3/t25-/m1/s1
• InChIKey: FAVDYNZMKLNAMY-RUZDIDTESA-N
• XLogP: 6.87
• TPSA: 74.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride?

The IUPAC name of 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride (CID 150128947) is 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride.

What is the SMILES notation for 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride?

The canonical SMILES for 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride is Cc1nnn(C)c1-c1cnc2c3sc(C(=O)Cl)c(C(C)C)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride?

The InChIKey is FAVDYNZMKLNAMY-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30ClN5O2S/c1-16(2)22-26-28(38-27(22)29(30)36)23-21(14-20(15-31-23)24-17(3)32-33-34(24)4)35(26)25(18-8-6-5-7-9-18)19-10-12-37-13-11-19/h5-9,14-16,19,25H,10-13H2,1-4H3/t25-/m1/s1.

What are the key properties of 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride?

10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride has a molecular weight of 548.11 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-5-propan-2-yl-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carbonyl chloride is sourced from PubChem (CID 150128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).