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

C16H12N6 — CID 169342546

IUPAC3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C16H12N6/c17-10-13(16-19-21-22-20-16)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,18H,(H,19,20,21,22)
InChIKeyHJAGTIDBDCUMSW-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.84
Rot. Bonds4

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

3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342546) has the molecular formula C16H12N6 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342546
Molecular FormulaC16H12N6
Molecular Weight288.31 g/mol
Exact Mass288.11
IUPAC Name3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1-c1ccccc1)c1nn[nH]n1
InChIInChI=1S/C16H12N6/c17-10-13(16-19-21-22-20-16)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,18H,(H,19,20,21,22)
InChIKeyHJAGTIDBDCUMSW-UHFFFAOYSA-N
XLogP2.84
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[2-(2-hydroxyethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345345
3-[2-(1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346166
3-[2-(5-methylfuran-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344029
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
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-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345713
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342177

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342546) is 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1-c1ccccc1)c1nn[nH]n1.
What is the InChIKey of 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is HJAGTIDBDCUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6/c17-10-13(16-19-21-22-20-16)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,11,18H,(H,19,20,21,22).
What are the key properties of 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 288.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).