2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile

C13H10N6 — CID 168542758

IUPAC2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile
SMILESCc1nc(-c2ccc(NC=C(C#N)C#N)cc2)n[nH]1
InChIInChI=1S/C13H10N6/c1-9-17-13(19-18-9)11-2-4-12(5-3-11)16-8-10(6-14)7-15/h2-5,8,16H,1H3,(H,17,18,19)
InChIKeyAAIDHTFIJNCRKI-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.12
Rot. Bonds3

About 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile

2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542758) has the molecular formula C13H10N6 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile
PubChem CID168542758
Molecular FormulaC13H10N6
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile
SMILESCc1nc(-c2ccc(NC=C(C#N)C#N)cc2)n[nH]1
InChIInChI=1S/C13H10N6/c1-9-17-13(19-18-9)11-2-4-12(5-3-11)16-8-10(6-14)7-15/h2-5,8,16H,1H3,(H,17,18,19)
InChIKeyAAIDHTFIJNCRKI-UHFFFAOYSA-N
XLogP2.12
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542036
2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339100
ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 143974565
2-[(4-pyridin-2-ylanilino)methylidene]propanedinitrile
CID 168541859
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid
CID 66699828
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid;hydrochloride
CID 66699827
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
2-[[4-(5-oxo-1,4-dihydropyrazol-3-yl)anilino]methylidene]propanedinitrile
CID 168542305
1-amino-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide
CID 119311512
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
2-[(4-methylsulfonylanilino)methylidene]propanedinitrile
CID 168511617
3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346021

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile (CID 168542758) is 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile is Cc1nc(-c2ccc(NC=C(C#N)C#N)cc2)n[nH]1.
What is the InChIKey of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile?
The InChIKey is AAIDHTFIJNCRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6/c1-9-17-13(19-18-9)11-2-4-12(5-3-11)16-8-10(6-14)7-15/h2-5,8,16H,1H3,(H,17,18,19).
What are the key properties of 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile?
2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile has a molecular weight of 250.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).