3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine

C11H12Cl2N6 — CID 70617134

IUPAC3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine
SMILESCN(C)n1cnnc1NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2N6/c1-18(2)19-7-15-17-11(19)16-14-6-8-9(12)4-3-5-10(8)13/h3-7H,1-2H3,(H,16,17)
InChIKeyCSPZTLTUXBDWPV-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.23
Rot. Bonds4

About 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine

3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine (PubChem CID 70617134) has the molecular formula C11H12Cl2N6 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine
PubChem CID70617134
Molecular FormulaC11H12Cl2N6
Molecular Weight299.17 g/mol
Exact Mass298.05
IUPAC Name3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine
SMILESCN(C)n1cnnc1NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C11H12Cl2N6/c1-18(2)19-7-15-17-11(19)16-14-6-8-9(12)4-3-5-10(8)13/h3-7H,1-2H3,(H,16,17)
InChIKeyCSPZTLTUXBDWPV-UHFFFAOYSA-N
XLogP2.23
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine (CID 70617134) is 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine is CN(C)n1cnnc1NN=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine?
The InChIKey is CSPZTLTUXBDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N6/c1-18(2)19-7-15-17-11(19)16-14-6-8-9(12)4-3-5-10(8)13/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine?
3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine has a molecular weight of 299.17 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2,6-dichlorophenyl)methylideneamino]-4-N,4-N-dimethyl-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 70617134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).