2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile

C14H10N8 — CID 168606710

IUPAC2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCCn1nnc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H10N8/c1-2-22-20-14(19-21-22)10-4-3-5-12(6-10)18-13(9-17)11(7-15)8-16/h3-6,18H,2H2,1H3
InChIKeyWMHAJKLLAHXXSR-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.60
Rot. Bonds4

About 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606710) has the molecular formula C14H10N8 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606710
Molecular FormulaC14H10N8
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCCn1nnc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H10N8/c1-2-22-20-14(19-21-22)10-4-3-5-12(6-10)18-13(9-17)11(7-15)8-16/h3-6,18H,2H2,1H3
InChIKeyWMHAJKLLAHXXSR-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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

(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976265
2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
CID 168524333
(2S)-N-[3-(2-ethyltetrazol-5-yl)phenyl]-2-(hydroxymethyl)piperidine-1-carboxamide
CID 125177307
N-[3-(2-ethyltetrazol-5-yl)phenyl]-3-fluoro-5-(2-methylpyrazol-3-yl)benzamide
CID 169413656
2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608027
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608062
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188
N-[3-(2-ethyltetrazol-5-yl)phenyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
CID 171710628
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
3-[3-(2-ethyltetrazol-5-yl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 72922904
7-[3-(1,2,2-tricyanoethenylamino)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 168609279

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168606710) is 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile is CCn1nnc(-c2cccc(NC(C#N)=C(C#N)C#N)c2)n1.
What is the InChIKey of 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WMHAJKLLAHXXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N8/c1-2-22-20-14(19-21-22)10-4-3-5-12(6-10)18-13(9-17)11(7-15)8-16/h3-6,18H,2H2,1H3.
What are the key properties of 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 290.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethyltetrazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).