5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C19H13F6N5O — CID 122478267

IUPAC5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESCN(Cc1cccc(C(F)(F)F)c1)c1cc(OC(F)(F)F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C19H13F6N5O/c1-30(10-11-3-2-4-13(5-11)18(20,21)22)14-6-12(17-16(9-26)27-29-28-17)7-15(8-14)31-19(23,24)25/h2-8H,10H2,1H3,(H,27,28,29)
InChIKeyLAIHRPVAKGPSRO-UHFFFAOYSA-N
MW441.34 g/mol
LogP4.90
Rot. Bonds5

About 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478267) has the molecular formula C19H13F6N5O and a molecular weight of 441.34 g/mol. Its IUPAC name is 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478267
Molecular FormulaC19H13F6N5O
Molecular Weight441.34 g/mol
Exact Mass441.10
IUPAC Name5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESCN(Cc1cccc(C(F)(F)F)c1)c1cc(OC(F)(F)F)cc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C19H13F6N5O/c1-30(10-11-3-2-4-13(5-11)18(20,21)22)14-6-12(17-16(9-26)27-29-28-17)7-15(8-14)31-19(23,24)25/h2-8H,10H2,1H3,(H,27,28,29)
InChIKeyLAIHRPVAKGPSRO-UHFFFAOYSA-N
XLogP4.90
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478267) is 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is CN(Cc1cccc(C(F)(F)F)c1)c1cc(OC(F)(F)F)cc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is LAIHRPVAKGPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5O/c1-30(10-11-3-2-4-13(5-11)18(20,21)22)14-6-12(17-16(9-26)27-29-28-17)7-15(8-14)31-19(23,24)25/h2-8H,10H2,1H3,(H,27,28,29).
What are the key properties of 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 441.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).