3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile

C18H14N4O2 — CID 94963138

IUPAC3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nncc2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H14N4O2/c19-10-13-2-1-3-14(8-13)12-22-16(11-20-21-22)15-4-5-17-18(9-15)24-7-6-23-17/h1-5,8-9,11H,6-7,12H2
InChIKeyLOHWCVBGXJBHOC-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.64
Rot. Bonds3

About 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile

3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile (PubChem CID 94963138) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
PubChem CID94963138
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nncc2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H14N4O2/c19-10-13-2-1-3-14(8-13)12-22-16(11-20-21-22)15-4-5-17-18(9-15)24-7-6-23-17/h1-5,8-9,11H,6-7,12H2
InChIKeyLOHWCVBGXJBHOC-UHFFFAOYSA-N
XLogP2.64
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
CID 82221921
3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
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3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
3-[[4,5-bis(trimethylsilyl)triazol-1-yl]methyl]benzonitrile
CID 102525651
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
CID 156834094
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
CID 82222193
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]benzonitrile
CID 43824545
2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide
CID 82222421
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[[(8S)-2'-oxospiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-1'-yl]methyl]benzonitrile
CID 59352084
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane
CID 177149209

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile (CID 94963138) is 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2nncc2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is LOHWCVBGXJBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c19-10-13-2-1-3-14(8-13)12-22-16(11-20-21-22)15-4-5-17-18(9-15)24-7-6-23-17/h1-5,8-9,11H,6-7,12H2.
What are the key properties of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile?
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 318.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 94963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).