2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile

C13H10N6 — CID 168542260

IUPAC2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile
SMILESCc1ccc(-n2cnnc2)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H10N6/c1-10-2-3-12(19-8-17-18-9-19)4-13(10)16-7-11(5-14)6-15/h2-4,7-9,16H,1H3
InChIKeyOABAHEFUXYOHRL-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.92
Rot. Bonds3

About 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile

2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542260) has the molecular formula C13H10N6 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile
PubChem CID168542260
Molecular FormulaC13H10N6
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile
SMILESCc1ccc(-n2cnnc2)cc1NC=C(C#N)C#N
InChIInChI=1S/C13H10N6/c1-10-2-3-12(19-8-17-18-9-19)4-13(10)16-7-11(5-14)6-15/h2-4,7-9,16H,1H3
InChIKeyOABAHEFUXYOHRL-UHFFFAOYSA-N
XLogP1.92
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
2-[[2,3-dimethyl-5-(tetrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168541668
2-[[2-methyl-5-(2-methyltetrazol-5-yl)anilino]methylidene]propanedinitrile
CID 168542259
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
CID 26485785
3-(2,2-dicyanoethenylamino)-4-methyl-N-propylbenzamide
CID 168541919
2-[[2-methoxy-5-(1,2,4-triazol-4-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340237
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-methyl-5-(1,2,4-triazol-4-yl)benzoic acid
CID 63652848
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
CID 168544232
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile (CID 168542260) is 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile is Cc1ccc(-n2cnnc2)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile?
The InChIKey is OABAHEFUXYOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6/c1-10-2-3-12(19-8-17-18-9-19)4-13(10)16-7-11(5-14)6-15/h2-4,7-9,16H,1H3.
What are the key properties of 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile?
2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile has a molecular weight of 250.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-5-(1,2,4-triazol-4-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).