3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C10H8Cl2N6O — CID 6865637

IUPAC3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H8Cl2N6O/c11-6-2-1-5(7(12)3-6)4-14-17-9(19)8-15-10(13)18-16-8/h1-4H,(H,17,19)(H3,13,15,16,18)/b14-4+
InChIKeyWTQJHDLMHPSTET-LNKIKWGQSA-N
MW299.12 g/mol
LogP1.46
Rot. Bonds3

About 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 6865637) has the molecular formula C10H8Cl2N6O and a molecular weight of 299.12 g/mol. Its IUPAC name is 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID6865637
Molecular FormulaC10H8Cl2N6O
Molecular Weight299.12 g/mol
Exact Mass298.01
IUPAC Name3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H8Cl2N6O/c11-6-2-1-5(7(12)3-6)4-14-17-9(19)8-15-10(13)18-16-8/h1-4H,(H,17,19)(H3,13,15,16,18)/b14-4+
InChIKeyWTQJHDLMHPSTET-LNKIKWGQSA-N
XLogP1.46
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 136713291
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
3-amino-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 5391799
[(2,4-dichlorophenyl)methylideneamino]carbamic acid
CID 70469242
2-chloro-N-[(E)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 5332948
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 6162520
N-[(E)-(2,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 139068920
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 90486491
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 96890236
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 94836336

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 6865637) is 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WTQJHDLMHPSTET-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H8Cl2N6O/c11-6-2-1-5(7(12)3-6)4-14-17-9(19)8-15-10(13)18-16-8/h1-4H,(H,17,19)(H3,13,15,16,18)/b14-4+.
What are the key properties of 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 299.12 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 6865637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).