1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile

C12H12N4O — CID 82207275

IUPAC1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
SMILESCCn1nnc(C#N)c1-c1cccc(OC)c1
InChIInChI=1S/C12H12N4O/c1-3-16-12(11(8-13)14-15-16)9-5-4-6-10(7-9)17-2/h4-7H,3H2,1-2H3
InChIKeyYBZQDIQNWPJSOQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.85
Rot. Bonds3

About 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile

1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile (PubChem CID 82207275) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
PubChem CID82207275
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
SMILESCCn1nnc(C#N)c1-c1cccc(OC)c1
InChIInChI=1S/C12H12N4O/c1-3-16-12(11(8-13)14-15-16)9-5-4-6-10(7-9)17-2/h4-7H,3H2,1-2H3
InChIKeyYBZQDIQNWPJSOQ-UHFFFAOYSA-N
XLogP1.85
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
CID 82206461
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
[1-ethyl-5-(3-methoxyphenyl)pyrazol-4-yl]methanamine
CID 105489897
5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204053
5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
CID 82208348
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile (CID 82207275) is 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile is CCn1nnc(C#N)c1-c1cccc(OC)c1.
What is the InChIKey of 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile?
The InChIKey is YBZQDIQNWPJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-3-16-12(11(8-13)14-15-16)9-5-4-6-10(7-9)17-2/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile?
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82207275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).