2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile

C13H8N8 — CID 168608461

IUPAC2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-n2cnnn2)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H8N8/c1-9-2-3-13(21-8-17-19-20-21)11(4-9)18-12(7-16)10(5-14)6-15/h2-4,8,18H,1H3
InChIKeySYZMEYZQHXCWHD-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.21
Rot. Bonds3

About 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608461) has the molecular formula C13H8N8 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608461
Molecular FormulaC13H8N8
Molecular Weight276.26 g/mol
Exact Mass276.09
IUPAC Name2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(-n2cnnn2)c(NC(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C13H8N8/c1-9-2-3-13(21-8-17-19-20-21)11(4-9)18-12(7-16)10(5-14)6-15/h2-4,8,18H,1H3
InChIKeySYZMEYZQHXCWHD-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

methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169362483
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
[5-methyl-2-(tetrazol-1-yl)phenyl]methanamine
CID 66938873
2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607964
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564302
ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 144816928
2-[[2,3-dimethyl-5-(tetrazol-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169337917
5-(3-methylphenyl)-2-(tetrazol-1-yl)benzoic acid
CID 125456461
2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168541668
N-[3-methyl-4-(tetrazol-1-yl)phenyl]formamide
CID 64992502
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489
ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
CID 66938341

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608461) is 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile is Cc1ccc(-n2cnnn2)c(NC(C#N)=C(C#N)C#N)c1.
What is the InChIKey of 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is SYZMEYZQHXCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8/c1-9-2-3-13(21-8-17-19-20-21)11(4-9)18-12(7-16)10(5-14)6-15/h2-4,8,18H,1H3.
What are the key properties of 2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[5-methyl-2-(tetrazol-1-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-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).