3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H12N6O — CID 169342450

IUPAC3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H12N6O/c1-2-19-11-6-4-3-5-10(11)14-8-9(7-13)12-15-17-18-16-12/h3-6,8,14H,2H2,1H3,(H,15,16,17,18)
InChIKeyBMVSPGXFMXGKOG-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.57
Rot. Bonds5

About 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342450) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342450
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1ccccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H12N6O/c1-2-19-11-6-4-3-5-10(11)14-8-9(7-13)12-15-17-18-16-12/h3-6,8,14H,2H2,1H3,(H,15,16,17,18)
InChIKeyBMVSPGXFMXGKOG-UHFFFAOYSA-N
XLogP1.57
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile 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

3-[2-(2-ethoxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342911
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343455
3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345691
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030
3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344934
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342450) is 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCOc1ccccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is BMVSPGXFMXGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-2-19-11-6-4-3-5-10(11)14-8-9(7-13)12-15-17-18-16-12/h3-6,8,14H,2H2,1H3,(H,15,16,17,18).
What are the key properties of 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 256.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).