1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile

C12H10N4O2 — CID 82196895

IUPAC1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
SMILESCCc1c(C#N)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N4O2/c1-2-10-9(6-13)14-15-16(10)8-3-4-11-12(5-8)18-7-17-11/h3-5H,2,7H2,1H3
InChIKeyGKZLFUYHZRBJMD-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.43
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile (PubChem CID 82196895) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
PubChem CID82196895
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile
SMILESCCc1c(C#N)nnn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H10N4O2/c1-2-10-9(6-13)14-15-16(10)8-3-4-11-12(5-8)18-7-17-11/h3-5H,2,7H2,1H3
InChIKeyGKZLFUYHZRBJMD-UHFFFAOYSA-N
XLogP1.43
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82196937
[1-(1,3-benzodioxol-5-yl)-5-ethyltriazol-4-yl]methanol
CID 56686707
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbaldehyde
CID 82196896
1-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)triazole-4-carbonitrile
CID 94937535
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyltriazol-4-yl]methanol
CID 56686712
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
[1-(1,3-benzodioxol-5-yl)-5-pentan-3-yltriazol-4-yl]methanamine
CID 82196951
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile (CID 82196895) is 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile is CCc1c(C#N)nnn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile?
The InChIKey is GKZLFUYHZRBJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-2-10-9(6-13)14-15-16(10)8-3-4-11-12(5-8)18-7-17-11/h3-5H,2,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile?
1-(1,3-benzodioxol-5-yl)-5-ethyltriazole-4-carbonitrile has a molecular weight of 242.24 g/mol, XLogP of 1.43, 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-ethyltriazole-4-carbonitrile is sourced from PubChem (CID 82196895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).