3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide

C26H24F3N5O2S — CID 161023762

IUPAC3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide
SMILESCc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@@H](CCC(F)(F)F)c3ccccc3)c2c1.O=S=O
InChIInChI=1S/C26H24F3N5.O2S/c1-16-8-7-11-20-23-22(14-19(15-30-23)25-17(2)31-32-33(25)3)34(24(16)20)21(12-13-26(27,28)29)18-9-5-4-6-10-18;1-3-2/h4-11,14-15,21H,12-13H2,1-3H3;/t21-;/m0./s1
InChIKeyTYSGTGDKDZGOFI-BOXHHOBZSA-N
MW527.57 g/mol
LogP5.86
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide

3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide (PubChem CID 161023762) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide
PubChem CID161023762
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide
SMILESCc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@@H](CCC(F)(F)F)c3ccccc3)c2c1.O=S=O
InChIInChI=1S/C26H24F3N5.O2S/c1-16-8-7-11-20-23-22(14-19(15-30-23)25-17(2)31-32-33(25)3)34(24(16)20)21(12-13-26(27,28)29)18-9-5-4-6-10-18;1-3-2/h4-11,14-15,21H,12-13H2,1-3H3;/t21-;/m0./s1
InChIKeyTYSGTGDKDZGOFI-BOXHHOBZSA-N
XLogP5.86
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide (CID 161023762) is 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide is Cc1nnn(C)c1-c1cnc2c3cccc(C)c3n([C@@H](CCC(F)(F)F)c3ccccc3)c2c1.O=S=O.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide?
The InChIKey is TYSGTGDKDZGOFI-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H24F3N5.O2S/c1-16-8-7-11-20-23-22(14-19(15-30-23)25-17(2)31-32-33(25)3)34(24(16)20)21(12-13-26(27,28)29)18-9-5-4-6-10-18;1-3-2/h4-11,14-15,21H,12-13H2,1-3H3;/t21-;/m0./s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide?
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide has a molecular weight of 527.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(1S)-4,4,4-trifluoro-1-phenylbutyl]pyrido[3,2-b]indole;sulfur dioxide is sourced from PubChem (CID 161023762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).