5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile

C21H14F3N5O2 — CID 122478997

IUPAC5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc2c(OCc3ccc(C(F)(F)F)cc3)cc(-c3n[nH]nc3C#N)nc2c1
InChIInChI=1S/C21H14F3N5O2/c1-30-14-6-7-15-16(8-14)26-17(20-18(10-25)27-29-28-20)9-19(15)31-11-12-2-4-13(5-3-12)21(22,23)24/h2-9H,11H2,1H3,(H,27,28,29)
InChIKeyZIHCSRSPPVACDP-UHFFFAOYSA-N
MW425.37 g/mol
LogP4.50
Rot. Bonds5

About 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile

5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478997) has the molecular formula C21H14F3N5O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478997
Molecular FormulaC21H14F3N5O2
Molecular Weight425.37 g/mol
Exact Mass425.11
IUPAC Name5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc2c(OCc3ccc(C(F)(F)F)cc3)cc(-c3n[nH]nc3C#N)nc2c1
InChIInChI=1S/C21H14F3N5O2/c1-30-14-6-7-15-16(8-14)26-17(20-18(10-25)27-29-28-20)9-19(15)31-11-12-2-4-13(5-3-12)21(22,23)24/h2-9H,11H2,1H3,(H,27,28,29)
InChIKeyZIHCSRSPPVACDP-UHFFFAOYSA-N
XLogP4.50
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(7-methoxy-4-thiophen-3-ylquinolin-2-yl)-2H-triazole-4-carbonitrile
CID 122479001
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
2-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene
CID 177493638
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479424
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile
CID 122477483
3-[(4-methoxyphenyl)methoxy]-5-[[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]amino]pyridine-2-carbonitrile
CID 155585499
5-[3-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479476
6-amino-4-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 177379140
5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
CID 122477572
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478969

Frequently Asked Questions

What is the IUPAC name of 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile (CID 122478997) is 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile is COc1ccc2c(OCc3ccc(C(F)(F)F)cc3)cc(-c3n[nH]nc3C#N)nc2c1.
What is the InChIKey of 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is ZIHCSRSPPVACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2/c1-30-14-6-7-15-16(8-14)26-17(20-18(10-25)27-29-28-20)9-19(15)31-11-12-2-4-13(5-3-12)21(22,23)24/h2-9H,11H2,1H3,(H,27,28,29).
What are the key properties of 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile?
5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 425.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).