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

C21H24N6O — CID 139354790

IUPAC5-(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
SMILESCc1nnn(C)c1-c1cnc2c3cnccc3n([C@H](C)C3CCOCC3)c2c1
InChIInChI=1S/C21H24N6O/c1-13-21(26(3)25-24-13)16-10-19-20(23-11-16)17-12-22-7-4-18(17)27(19)14(2)15-5-8-28-9-6-15/h4,7,10-12,14-15H,5-6,8-9H2,1-3H3/t14-/m1/s1
InChIKeyMQROWYZBKDKQMY-CQSZACIVSA-N
MW376.46 g/mol
LogP3.68
Rot. Bonds3

About 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

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 (PubChem CID 139354790) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID139354790
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name5-(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
SMILESCc1nnn(C)c1-c1cnc2c3cnccc3n([C@H](C)C3CCOCC3)c2c1
InChIInChI=1S/C21H24N6O/c1-13-21(26(3)25-24-13)16-10-19-20(23-11-16)17-12-22-7-4-18(17)27(19)14(2)15-5-8-28-9-6-15/h4,7,10-12,14-15H,5-6,8-9H2,1-3H3/t14-/m1/s1
InChIKeyMQROWYZBKDKQMY-CQSZACIVSA-N
XLogP3.68
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 163635665
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
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
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
CID 160731815
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol
CID 122687065
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
5-bromo-10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[(S)-oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 150924259
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn(C)c1-c1cnc2c3cnccc3n([C@H](C)C3CCOCC3)c2c1.
What is the InChIKey of 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?
The InChIKey is MQROWYZBKDKQMY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13-21(26(3)25-24-13)16-10-19-20(23-11-16)17-12-22-7-4-18(17)27(19)14(2)15-5-8-28-9-6-15/h4,7,10-12,14-15H,5-6,8-9H2,1-3H3/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 376.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139354790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).