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

C13H8N8 — CID 168609780

IUPAC2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1nnn(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1
InChIInChI=1S/C13H8N8/c1-9-18-20-21(19-9)12-4-2-11(3-5-12)17-13(8-16)10(6-14)7-15/h2-5,17H,1H3
InChIKeyOMJRYZLUKYSFKK-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.21
Rot. Bonds3

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

2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609780) has the molecular formula C13H8N8 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609780
Molecular FormulaC13H8N8
Molecular Weight276.26 g/mol
Exact Mass276.09
IUPAC Name2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1nnn(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1
InChIInChI=1S/C13H8N8/c1-9-18-20-21(19-9)12-4-2-11(3-5-12)17-13(8-16)10(6-14)7-15/h2-5,17H,1H3
InChIKeyOMJRYZLUKYSFKK-UHFFFAOYSA-N
XLogP1.21
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.21
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-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609782
2-cyano-N-[4-(5-methyltetrazol-2-yl)phenyl]acetamide
CID 168523381
4-(5-methyltetrazol-2-yl)benzonitrile
CID 129139556
1-[4-(1,2,2-tricyanoethenylamino)phenyl]pyrazole-3-carboxamide
CID 168608349
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-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607964
2-[4-(1,3-dioxoisoindol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608169
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608711

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609780) is 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is Cc1nnn(-c2ccc(NC(C#N)=C(C#N)C#N)cc2)n1.
What is the InChIKey of 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is OMJRYZLUKYSFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8/c1-9-18-20-21(19-9)12-4-2-11(3-5-12)17-13(8-16)10(6-14)7-15/h2-5,17H,1H3.
What are the key properties of 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 276.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).