3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H9N7O — CID 169346166

IUPAC3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-c1ncco1)c1nn[nH]n1
InChIInChI=1S/C13H9N7O/c14-7-9(12-17-19-20-18-12)8-16-11-4-2-1-3-10(11)13-15-5-6-21-13/h1-6,8,16H,(H,17,18,19,20)
InChIKeyHEPUQOJJUIWFRA-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.83
Rot. Bonds4

About 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346166) has the molecular formula C13H9N7O and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346166
Molecular FormulaC13H9N7O
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC Name3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-c1ncco1)c1nn[nH]n1
InChIInChI=1S/C13H9N7O/c14-7-9(12-17-19-20-18-12)8-16-11-4-2-1-3-10(11)13-15-5-6-21-13/h1-6,8,16H,(H,17,18,19,20)
InChIKeyHEPUQOJJUIWFRA-UHFFFAOYSA-N
XLogP1.83
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345713
2-(2H-tetrazol-5-yl)-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]prop-2-enenitrile
CID 169342817
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343455
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169347034

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346166) is 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1-c1ncco1)c1nn[nH]n1.
What is the InChIKey of 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is HEPUQOJJUIWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N7O/c14-7-9(12-17-19-20-18-12)8-16-11-4-2-1-3-10(11)13-15-5-6-21-13/h1-6,8,16H,(H,17,18,19,20).
What are the key properties of 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 279.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).