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

C18H13F3N4O — CID 122479655

IUPAC5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(C(F)(F)F)cc1COc1cccc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C18H13F3N4O/c1-11-5-6-14(18(19,20)21)7-13(11)10-26-15-4-2-3-12(8-15)17-16(9-22)23-25-24-17/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeySZJJWHNYWLYRSX-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.25
Rot. Bonds4

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

5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479655) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479655
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1ccc(C(F)(F)F)cc1COc1cccc(-c2n[nH]nc2C#N)c1
InChIInChI=1S/C18H13F3N4O/c1-11-5-6-14(18(19,20)21)7-13(11)10-26-15-4-2-3-12(8-15)17-16(9-22)23-25-24-17/h2-8H,10H2,1H3,(H,23,24,25)
InChIKeySZJJWHNYWLYRSX-UHFFFAOYSA-N
XLogP4.25
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479655) is 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is Cc1ccc(C(F)(F)F)cc1COc1cccc(-c2n[nH]nc2C#N)c1.
What is the InChIKey of 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is SZJJWHNYWLYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-11-5-6-14(18(19,20)21)7-13(11)10-26-15-4-2-3-12(8-15)17-16(9-22)23-25-24-17/h2-8H,10H2,1H3,(H,23,24,25).
What are the key properties of 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 358.32 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).