5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C18H10F3N5O — CID 122478025

IUPAC5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C18H10F3N5O/c19-18(20,21)27-14-7-12(10-1-2-15-11(5-10)3-4-23-15)6-13(8-14)17-16(9-22)24-26-25-17/h1-8,23H,(H,24,25,26)
InChIKeyAXOJFNRTAJLQIU-UHFFFAOYSA-N
MW369.31 g/mol
LogP4.39
Rot. Bonds3

About 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478025) has the molecular formula C18H10F3N5O and a molecular weight of 369.31 g/mol. Its IUPAC name is 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478025
Molecular FormulaC18H10F3N5O
Molecular Weight369.31 g/mol
Exact Mass369.08
IUPAC Name5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C18H10F3N5O/c19-18(20,21)27-14-7-12(10-1-2-15-11(5-10)3-4-23-15)6-13(8-14)17-16(9-22)24-26-25-17/h1-8,23H,(H,24,25,26)
InChIKeyAXOJFNRTAJLQIU-UHFFFAOYSA-N
XLogP4.39
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477346
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478031
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
5-[3-(4-fluorophenyl)-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477175
5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478369
5-[3-(1-benzofuran-5-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122479316
2-(1H-indol-5-yl)benzonitrile
CID 21468934
5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477329
5-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477619

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478025) is 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is AXOJFNRTAJLQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O/c19-18(20,21)27-14-7-12(10-1-2-15-11(5-10)3-4-23-15)6-13(8-14)17-16(9-22)24-26-25-17/h1-8,23H,(H,24,25,26).
What are the key properties of 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 369.31 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).