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

C17H12N4O2 — CID 82196931

IUPAC1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H12N4O2/c1-11-2-4-12(5-3-11)17-14(9-18)19-20-21(17)13-6-7-15-16(8-13)23-10-22-15/h2-8H,10H2,1H3
InChIKeyDJGAQFLDJMKWDS-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.84
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile (PubChem CID 82196931) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
PubChem CID82196931
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H12N4O2/c1-11-2-4-12(5-3-11)17-14(9-18)19-20-21(17)13-6-7-15-16(8-13)23-10-22-15/h2-8H,10H2,1H3
InChIKeyDJGAQFLDJMKWDS-UHFFFAOYSA-N
XLogP2.84
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94937535
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-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82198728
1-(1,3-benzodioxol-5-yl)-5-phenyltriazole-4-carboxylic acid
CID 56768649
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carbonitrile
CID 82220819
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-(3,4-difluorophenyl)-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 94936082

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile (CID 82196931) is 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile?
The InChIKey is DJGAQFLDJMKWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c1-11-2-4-12(5-3-11)17-14(9-18)19-20-21(17)13-6-7-15-16(8-13)23-10-22-15/h2-8H,10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile?
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.84, 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-(4-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).