2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile

C13H11N7 — CID 168541668

IUPAC2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile
SMILESCc1cc(-n2cnnn2)cc(NC=C(C#N)C#N)c1C
InChIInChI=1S/C13H11N7/c1-9-3-12(20-8-17-18-19-20)4-13(10(9)2)16-7-11(5-14)6-15/h3-4,7-8,16H,1-2H3
InChIKeyGDNFMPDZGDUNRA-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.62
Rot. Bonds3

About 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile

2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile (PubChem CID 168541668) has the molecular formula C13H11N7 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile
PubChem CID168541668
Molecular FormulaC13H11N7
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile
SMILESCc1cc(-n2cnnn2)cc(NC=C(C#N)C#N)c1C
InChIInChI=1S/C13H11N7/c1-9-3-12(20-8-17-18-19-20)4-13(10(9)2)16-7-11(5-14)6-15/h3-4,7-8,16H,1-2H3
InChIKeyGDNFMPDZGDUNRA-UHFFFAOYSA-N
XLogP1.62
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 2114008
2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 686452
1-(4-isopropyl-3-methylphenyl)-1H-1,2,3,4-tetraazole
CID 3832457
4-[[4-Methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
CID 33012052
2-[[4-Methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
CID 33012161
2-[[2-Methyl-3-(tetrazol-1-yl)anilino]methyl]benzonitrile
CID 40054618
4-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 16774189
1-(3,4-Dimethylphenyl)tetrazole
CID 71563472
4-cyclopropyl-3-fluoro-5-(1H-tetrazol-1-yl)benzenamine
CID 58065777
4-cyclopropyl-2-fluoro-5-(1H-tetrazol-1-yl)benzenamine
CID 58065786
4-isopropyl-2-fluoro-5-(1H-tetrazol-1-yl)benzenamine
CID 58065811
3-N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dimethylbenzene-1,3-diamine
CID 134589842

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile (CID 168541668) is 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile is Cc1cc(-n2cnnn2)cc(NC=C(C#N)C#N)c1C.
What is the InChIKey of 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile?
The InChIKey is GDNFMPDZGDUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7/c1-9-3-12(20-8-17-18-19-20)4-13(10(9)2)16-7-11(5-14)6-15/h3-4,7-8,16H,1-2H3.
What are the key properties of 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile?
2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile has a molecular weight of 265.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).