N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine

C20H20Cl2N6O2 — CID 18530084

IUPACN-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine
SMILESCCOc1ccc(Cl)cc1/C=N\n1cnnc1N/N=C/c1cc(Cl)ccc1OCC
InChIInChI=1S/C20H20Cl2N6O2/c1-3-29-18-7-5-16(21)9-14(18)11-23-26-20-27-24-13-28(20)25-12-15-10-17(22)6-8-19(15)30-4-2/h5-13H,3-4H2,1-2H3,(H,26,27)/b23-11+,25-12-
InChIKeyRATYBPBHQASPQA-CVYQTCDWSA-N
MW447.33 g/mol
LogP4.71
Rot. Bonds9

About N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine

N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine (PubChem CID 18530084) has the molecular formula C20H20Cl2N6O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine
PubChem CID18530084
Molecular FormulaC20H20Cl2N6O2
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine
SMILESCCOc1ccc(Cl)cc1/C=N\n1cnnc1N/N=C/c1cc(Cl)ccc1OCC
InChIInChI=1S/C20H20Cl2N6O2/c1-3-29-18-7-5-16(21)9-14(18)11-23-26-20-27-24-13-28(20)25-12-15-10-17(22)6-8-19(15)30-4-2/h5-13H,3-4H2,1-2H3,(H,26,27)/b23-11+,25-12-
InChIKeyRATYBPBHQASPQA-CVYQTCDWSA-N
XLogP4.71
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine?
The IUPAC name of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine (CID 18530084) is N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine is CCOc1ccc(Cl)cc1/C=N\n1cnnc1N/N=C/c1cc(Cl)ccc1OCC.
What is the InChIKey of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine?
The InChIKey is RATYBPBHQASPQA-CVYQTCDWSA-N. The full InChI is InChI=1S/C20H20Cl2N6O2/c1-3-29-18-7-5-16(21)9-14(18)11-23-26-20-27-24-13-28(20)25-12-15-10-17(22)6-8-19(15)30-4-2/h5-13H,3-4H2,1-2H3,(H,26,27)/b23-11+,25-12-.
What are the key properties of N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine?
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine has a molecular weight of 447.33 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,2,4-triazol-3-amine is sourced from PubChem (CID 18530084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).