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

C28H30ClN5O2S — CID 149363318

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

2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol (PubChem CID 149363318) has the molecular formula C28H30ClN5O2S and a molecular weight of 536.10 g/mol. Its IUPAC name is 2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol
• PubChem CID: 149363318
• Molecular Formula: C28H30ClN5O2S
• Molecular Weight: 536.10 g/mol
• Exact Mass: 535.18
• IUPAC Name: 2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol
• SMILES: Cc1nnn(C)c1-c1cnc2c3sc(C(C)(C)O)c(Cl)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C28H30ClN5O2S/c1-16-23(33(4)32-31-16)19-14-20-22(30-15-19)26-25(21(29)27(37-26)28(2,3)35)34(20)24(17-8-6-5-7-9-17)18-10-12-36-13-11-18/h5-9,14-15,18,24,35H,10-13H2,1-4H3/t24-/m1/s1
• InChIKey: YIIIYACDSTUIBN-XMMPIXPASA-N
• XLogP: 6.25
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol (CID 149363318) is 2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol.

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

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

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

The InChIKey is YIIIYACDSTUIBN-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30ClN5O2S/c1-16-23(33(4)32-31-16)19-14-20-22(30-15-19)26-25(21(29)27(37-26)28(2,3)35)34(20)24(17-8-6-5-7-9-17)18-10-12-36-13-11-18/h5-9,14-15,18,24,35H,10-13H2,1-4H3/t24-/m1/s1.

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

2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol has a molecular weight of 536.10 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-10-(3,5-dimethyltriazol-4-yl)-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]propan-2-ol is sourced from PubChem (CID 149363318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).