N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine

C5H4ClN4+ — CID 162496364

IUPACN-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine
SMILES[H]/[C+]=N/C(Cl)=C\c1ncn[nH]1
InChIInChI=1S/C5H4ClN4/c1-7-4(6)2-5-8-3-9-10-5/h1-3H,(H,8,9,10)/q+1/b4-2-
InChIKeySZPCPDGPDPHUPH-RQOWECAXSA-N
MW155.57 g/mol
LogP0.92
Rot. Bonds2

About N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine

N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine (PubChem CID 162496364) has the molecular formula C5H4ClN4+ and a molecular weight of 155.57 g/mol. Its IUPAC name is N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine.

Molecular Properties

Compound NameN-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine
PubChem CID162496364
Molecular FormulaC5H4ClN4+
Molecular Weight155.57 g/mol
Exact Mass155.01
IUPAC NameN-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine
SMILES[H]/[C+]=N/C(Cl)=C\c1ncn[nH]1
InChIInChI=1S/C5H4ClN4/c1-7-4(6)2-5-8-3-9-10-5/h1-3H,(H,8,9,10)/q+1/b4-2-
InChIKeySZPCPDGPDPHUPH-RQOWECAXSA-N
XLogP0.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.57
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine?
The IUPAC name of N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine (CID 162496364) is N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine.
What is the SMILES notation for N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine?
The canonical SMILES for N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine is [H]/[C+]=N/C(Cl)=C\c1ncn[nH]1.
What is the InChIKey of N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine?
The InChIKey is SZPCPDGPDPHUPH-RQOWECAXSA-N. The full InChI is InChI=1S/C5H4ClN4/c1-7-4(6)2-5-8-3-9-10-5/h1-3H,(H,8,9,10)/q+1/b4-2-.
What are the key properties of N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine?
N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine has a molecular weight of 155.57 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine is sourced from PubChem (CID 162496364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).