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

C22H16F6N4O2 — CID 122477525

IUPAC5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(OCC2CC2)c1
InChIInChI=1S/C22H16F6N4O2/c23-21(24,25)15-3-4-18(22(26,27)28)14(5-15)11-34-17-7-13(20-19(9-29)30-32-31-20)6-16(8-17)33-10-12-1-2-12/h3-8,12H,1-2,10-11H2,(H,30,31,32)
InChIKeyFXDQYZFYKHERIB-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.75
Rot. Bonds7

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

5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477525) has the molecular formula C22H16F6N4O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477525
Molecular FormulaC22H16F6N4O2
Molecular Weight482.38 g/mol
Exact Mass482.12
IUPAC Name5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(OCC2CC2)c1
InChIInChI=1S/C22H16F6N4O2/c23-21(24,25)15-3-4-18(22(26,27)28)14(5-15)11-34-17-7-13(20-19(9-29)30-32-31-20)6-16(8-17)33-10-12-1-2-12/h3-8,12H,1-2,10-11H2,(H,30,31,32)
InChIKeyFXDQYZFYKHERIB-UHFFFAOYSA-N
XLogP5.75
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.75
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]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122477525) is 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2cc(C(F)(F)F)ccc2C(F)(F)F)cc(OCC2CC2)c1.
What is the InChIKey of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is FXDQYZFYKHERIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O2/c23-21(24,25)15-3-4-18(22(26,27)28)14(5-15)11-34-17-7-13(20-19(9-29)30-32-31-20)6-16(8-17)33-10-12-1-2-12/h3-8,12H,1-2,10-11H2,(H,30,31,32).
What are the key properties of 5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 482.38 g/mol, XLogP of 5.75, 7 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]-5-(cyclopropylmethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).