3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile

C14H8F2N4 — CID 82147092

IUPAC3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nnc3cc(F)c(F)cc32)c1
InChIInChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)20(19-18-13)8-10-3-1-2-9(4-10)7-17/h1-6H,8H2
InChIKeyNKHRKBDLIGSGRY-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.63
Rot. Bonds2

About 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile

3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile (PubChem CID 82147092) has the molecular formula C14H8F2N4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
PubChem CID82147092
Molecular FormulaC14H8F2N4
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nnc3cc(F)c(F)cc32)c1
InChIInChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)20(19-18-13)8-10-3-1-2-9(4-10)7-17/h1-6H,8H2
InChIKeyNKHRKBDLIGSGRY-UHFFFAOYSA-N
XLogP2.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
CID 83968887
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
CID 102525651
3-[[5-(2-phenylethyl)tetrazol-1-yl]methyl]benzonitrile
CID 84759377
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
3-[(2-amino-5-fluorobenzimidazol-1-yl)methyl]benzonitrile
CID 62314956
3-(phosphanylmethyl)benzonitrile
CID 143041927
4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
CID 9083180
5-amino-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 54300581
1-[(3-fluorophenyl)methyl]-5-piperazin-1-ylbenzotriazole
CID 117099598
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561650

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile (CID 82147092) is 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2nnc3cc(F)c(F)cc32)c1.
What is the InChIKey of 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
The InChIKey is NKHRKBDLIGSGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)20(19-18-13)8-10-3-1-2-9(4-10)7-17/h1-6H,8H2.
What are the key properties of 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile has a molecular weight of 270.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82147092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).