2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C14H10N8 — CID 168609782

IUPAC2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCCc1nnn(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1
InChIInChI=1S/C14H10N8/c1-2-14-19-21-22(20-14)12-5-3-11(4-6-12)18-13(9-17)10(7-15)8-16/h3-6,18H,2H2,1H3
InChIKeyVRFSFZQFGLWWMI-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.46
Rot. Bonds4

About 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609782) has the molecular formula C14H10N8 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609782
Molecular FormulaC14H10N8
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCCc1nnn(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1
InChIInChI=1S/C14H10N8/c1-2-14-19-21-22(20-14)12-5-3-11(4-6-12)18-13(9-17)10(7-15)8-16/h3-6,18H,2H2,1H3
InChIKeyVRFSFZQFGLWWMI-UHFFFAOYSA-N
XLogP1.46
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609780
2-cyano-N-[4-(5-methyltetrazol-2-yl)phenyl]acetamide
CID 168523381
1-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazole-3-carboxamide
CID 168608349
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117
2-[4-(5-phenyltriazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610035
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-(4-octoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606751
2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606710
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609782) is 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is CCc1nnn(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1.
What is the InChIKey of 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is VRFSFZQFGLWWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N8/c1-2-14-19-21-22(20-14)12-5-3-11(4-6-12)18-13(9-17)10(7-15)8-16/h3-6,18H,2H2,1H3.
What are the key properties of 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 290.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).