5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile

C19H12F6N4O2 — CID 122477483

IUPAC5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2n[nH]nc2C#N)cc1OCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H12F6N4O2/c1-30-15-5-2-10(17-14(8-26)27-29-28-17)7-16(15)31-9-11-6-12(18(20,21)22)3-4-13(11)19(23,24)25/h2-7H,9H2,1H3,(H,27,28,29)
InChIKeyMBRNSLCPVWCISM-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.97
Rot. Bonds5

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

5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477483) has the molecular formula C19H12F6N4O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile
PubChem CID122477483
Molecular FormulaC19H12F6N4O2
Molecular Weight442.32 g/mol
Exact Mass442.09
IUPAC Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile
SMILESCOc1ccc(-c2n[nH]nc2C#N)cc1OCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H12F6N4O2/c1-30-15-5-2-10(17-14(8-26)27-29-28-17)7-16(15)31-9-11-6-12(18(20,21)22)3-4-13(11)19(23,24)25/h2-7H,9H2,1H3,(H,27,28,29)
InChIKeyMBRNSLCPVWCISM-UHFFFAOYSA-N
XLogP4.97
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile (CID 122477483) is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile is COc1ccc(-c2n[nH]nc2C#N)cc1OCc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile?
The InChIKey is MBRNSLCPVWCISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O2/c1-30-15-5-2-10(17-14(8-26)27-29-28-17)7-16(15)31-9-11-6-12(18(20,21)22)3-4-13(11)19(23,24)25/h2-7H,9H2,1H3,(H,27,28,29).
What are the key properties of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile?
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile has a molecular weight of 442.32 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-4-methoxyphenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).