5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C21H24N6O2S — CID 139354727

IUPAC5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(S(C)=O)nccc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C21H24N6O2S/c1-13-20(26(2)25-24-13)15-10-17-19(23-11-15)18-16(4-7-22-21(18)30(3)28)27(17)12-14-5-8-29-9-6-14/h4,7,10-11,14H,5-6,8-9,12H2,1-3H3
InChIKeyFKQQEVQFUCTOSO-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.85
Rot. Bonds4

About 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 139354727) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID139354727
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(S(C)=O)nccc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C21H24N6O2S/c1-13-20(26(2)25-24-13)15-10-17-19(23-11-15)18-16(4-7-22-21(18)30(3)28)27(17)12-14-5-8-29-9-6-14/h4,7,10-11,14H,5-6,8-9,12H2,1-3H3
InChIKeyFKQQEVQFUCTOSO-UHFFFAOYSA-N
XLogP2.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol
CID 144877553
5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 139354790
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153178407
10-chloro-5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686504
benzene;8-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaen-13-one
CID 145187677
N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide
CID 161235736
10-(3,5-dimethyltriazol-4-yl)-4-methyl-7-[oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-5-carboxylic acid
CID 174225230
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196460
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
CID 160731815

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 139354727) is 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(S(C)=O)nccc3n(CC3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FKQQEVQFUCTOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-13-20(26(2)25-24-13)15-10-17-19(23-11-15)18-16(4-7-22-21(18)30(3)28)27(17)12-14-5-8-29-9-6-14/h4,7,10-11,14H,5-6,8-9,12H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 424.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 139354727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).