5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

C17H9F3N4O3 — CID 122478061

IUPAC5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H9F3N4O3/c18-17(19,20)27-12-4-10(9-1-2-14-15(6-9)26-8-25-14)3-11(5-12)16-13(7-21)22-24-23-16/h1-6H,8H2,(H,22,23,24)
InChIKeyXMIGXHIPBGSVJS-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.64
Rot. Bonds3

About 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile

5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478061) has the molecular formula C17H9F3N4O3 and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478061
Molecular FormulaC17H9F3N4O3
Molecular Weight374.28 g/mol
Exact Mass374.06
IUPAC Name5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H9F3N4O3/c18-17(19,20)27-12-4-10(9-1-2-14-15(6-9)26-8-25-14)3-11(5-12)16-13(7-21)22-24-23-16/h1-6H,8H2,(H,22,23,24)
InChIKeyXMIGXHIPBGSVJS-UHFFFAOYSA-N
XLogP3.64
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile (CID 122478061) is 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OC(F)(F)F)cc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is XMIGXHIPBGSVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O3/c18-17(19,20)27-12-4-10(9-1-2-14-15(6-9)26-8-25-14)3-11(5-12)16-13(7-21)22-24-23-16/h1-6H,8H2,(H,22,23,24).
What are the key properties of 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 374.28 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzodioxol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).