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

C18H10F6N4O — CID 90468681

IUPAC5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H10F6N4O/c19-17(20,21)13-5-4-10(6-14(13)18(22,23)24)9-29-12-3-1-2-11(7-12)16-15(8-25)26-28-27-16/h1-7H,9H2,(H,26,27,28)
InChIKeyYHGMRVYYYAAPEJ-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.96
Rot. Bonds4

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

5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 90468681) has the molecular formula C18H10F6N4O and a molecular weight of 412.29 g/mol. Its IUPAC name is 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID90468681
Molecular FormulaC18H10F6N4O
Molecular Weight412.29 g/mol
Exact Mass412.08
IUPAC Name5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H10F6N4O/c19-17(20,21)13-5-4-10(6-14(13)18(22,23)24)9-29-12-3-1-2-11(7-12)16-15(8-25)26-28-27-16/h1-7H,9H2,(H,26,27,28)
InChIKeyYHGMRVYYYAAPEJ-UHFFFAOYSA-N
XLogP4.96
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 90468681) is 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCc2ccc(C(F)(F)F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YHGMRVYYYAAPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N4O/c19-17(20,21)13-5-4-10(6-14(13)18(22,23)24)9-29-12-3-1-2-11(7-12)16-15(8-25)26-28-27-16/h1-7H,9H2,(H,26,27,28).
What are the key properties of 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 412.29 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90468681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).