1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile

C16H9FN4O2 — CID 94937535

IUPAC1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1
InChIInChI=1S/C16H9FN4O2/c17-11-3-1-2-10(6-11)16-13(8-18)19-20-21(16)12-4-5-14-15(7-12)23-9-22-14/h1-7H,9H2
InChIKeyIMADKLVPDLPMHL-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.67
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile

1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile (PubChem CID 94937535) has the molecular formula C16H9FN4O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
PubChem CID94937535
Molecular FormulaC16H9FN4O2
Molecular Weight308.27 g/mol
Exact Mass308.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1
InChIInChI=1S/C16H9FN4O2/c17-11-3-1-2-10(6-11)16-13(8-18)19-20-21(16)12-4-5-14-15(7-12)23-9-22-14/h1-7H,9H2
InChIKeyIMADKLVPDLPMHL-UHFFFAOYSA-N
XLogP2.67
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 94937536
5-(3,4-difluorophenyl)-1-(3-fluorophenyl)triazole-4-carbonitrile
CID 82197102
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
CID 82196895
1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 82211495
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
[5-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)triazol-4-yl]methanamine
CID 71692518
1-(4-chlorophenyl)-5-(3,4-difluorophenyl)triazole-4-carbonitrile
CID 94940131
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile (CID 94937535) is 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is IMADKLVPDLPMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O2/c17-11-3-1-2-10(6-11)16-13(8-18)19-20-21(16)12-4-5-14-15(7-12)23-9-22-14/h1-7H,9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile?
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 308.27 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94937535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).