9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole

C29H21F3N4OS — CID 172561966

IUPAC9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole
SMILESFC(F)(F)Oc1ccccc1CSc1nnc(Cn2c3ccccc3c3ccccc32)n1-c1ccccc1
InChIInChI=1S/C29H21F3N4OS/c30-29(31,32)37-26-17-9-4-10-20(26)19-38-28-34-33-27(36(28)21-11-2-1-3-12-21)18-35-24-15-7-5-13-22(24)23-14-6-8-16-25(23)35/h1-17H,18-19H2
InChIKeyILEXVRSUKMAFSI-UHFFFAOYSA-N
MW530.58 g/mol
LogP7.61
Rot. Bonds7

About 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole

9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole (PubChem CID 172561966) has the molecular formula C29H21F3N4OS and a molecular weight of 530.58 g/mol. Its IUPAC name is 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole.

Molecular Properties

Compound Name9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole
PubChem CID172561966
Molecular FormulaC29H21F3N4OS
Molecular Weight530.58 g/mol
Exact Mass530.14
IUPAC Name9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole
SMILESFC(F)(F)Oc1ccccc1CSc1nnc(Cn2c3ccccc3c3ccccc32)n1-c1ccccc1
InChIInChI=1S/C29H21F3N4OS/c30-29(31,32)37-26-17-9-4-10-20(26)19-38-28-34-33-27(36(28)21-11-2-1-3-12-21)18-35-24-15-7-5-13-22(24)23-14-6-8-16-25(23)35/h1-17H,18-19H2
InChIKeyILEXVRSUKMAFSI-UHFFFAOYSA-N
XLogP7.61
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561970
[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905308
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzimidazole
CID 1313920
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 140613163
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
3-[(2-nitrophenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 51139565

Frequently Asked Questions

What is the IUPAC name of 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole?
The IUPAC name of 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole (CID 172561966) is 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole.
What is the SMILES notation for 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole?
The canonical SMILES for 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole is FC(F)(F)Oc1ccccc1CSc1nnc(Cn2c3ccccc3c3ccccc32)n1-c1ccccc1.
What is the InChIKey of 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole?
The InChIKey is ILEXVRSUKMAFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4OS/c30-29(31,32)37-26-17-9-4-10-20(26)19-38-28-34-33-27(36(28)21-11-2-1-3-12-21)18-35-24-15-7-5-13-22(24)23-14-6-8-16-25(23)35/h1-17H,18-19H2.
What are the key properties of 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole?
9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole has a molecular weight of 530.58 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-phenyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbazole is sourced from PubChem (CID 172561966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).