1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile

C17H12N4O2 — CID 122214067

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc3c(c2)OCO3)c1-c1ccccc1
InChIInChI=1S/C17H12N4O2/c18-9-14-17(13-4-2-1-3-5-13)21(20-19-14)10-12-6-7-15-16(8-12)23-11-22-15/h1-8H,10-11H2
InChIKeyXXZIJVVGGQXQSO-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.59
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile (PubChem CID 122214067) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
PubChem CID122214067
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc3c(c2)OCO3)c1-c1ccccc1
InChIInChI=1S/C17H12N4O2/c18-9-14-17(13-4-2-1-3-5-13)21(20-19-14)10-12-6-7-15-16(8-12)23-11-22-15/h1-8H,10-11H2
InChIKeyXXZIJVVGGQXQSO-UHFFFAOYSA-N
XLogP2.59
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
CID 164518980
[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131
5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
CID 11695985
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94937535
1-[(3-chlorophenyl)methyl]-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94943388
4-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 27908764
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile (CID 122214067) is 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile is N#Cc1nnn(Cc2ccc3c(c2)OCO3)c1-c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile?
The InChIKey is XXZIJVVGGQXQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-9-14-17(13-4-2-1-3-5-13)21(20-19-14)10-12-6-7-15-16(8-12)23-11-22-15/h1-8H,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile?
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.59, 3 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-ylmethyl)-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 122214067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).