1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile

C11H11N5O — CID 63677142

IUPAC1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile
SMILESCCOc1cc(-n2cnc(C#N)n2)ccc1N
InChIInChI=1S/C11H11N5O/c1-2-17-10-5-8(3-4-9(10)13)16-7-14-11(6-12)15-16/h3-5,7H,2,13H2,1H3
InChIKeyGSRMPKMGKAYMSP-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.12
Rot. Bonds3

About 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile

1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 63677142) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID63677142
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile
SMILESCCOc1cc(-n2cnc(C#N)n2)ccc1N
InChIInChI=1S/C11H11N5O/c1-2-17-10-5-8(3-4-9(10)13)16-7-14-11(6-12)15-16/h3-5,7H,2,13H2,1H3
InChIKeyGSRMPKMGKAYMSP-UHFFFAOYSA-N
XLogP1.12
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 115499708
1-(2-amino-5-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 104712353
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
ethyl 3-amino-2-(3-cyano-1,2,4-triazol-1-yl)benzoate
CID 112579503
1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 62950864
4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline
CID 63676090
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 79170220
1-(4-amino-3-ethoxyphenyl)-4-methylpiperidin-4-ol
CID 81097075
ethyl 2-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzoate
CID 115546816
4-N-(1,3-dimethylpyrazol-4-yl)-2-ethoxybenzene-1,4-diamine
CID 102803626
4-amino-3-(3-cyano-1,2,4-triazol-1-yl)benzamide
CID 63356619

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile (CID 63677142) is 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile is CCOc1cc(-n2cnc(C#N)n2)ccc1N.
What is the InChIKey of 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is GSRMPKMGKAYMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c1-2-17-10-5-8(3-4-9(10)13)16-7-14-11(6-12)15-16/h3-5,7H,2,13H2,1H3.
What are the key properties of 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile?
1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 229.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-ethoxyphenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63677142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).