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

C5H5ClN4 — CID 166890604

IUPACN-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine
SMILESC=N/C(Cl)=C\c1ncn[nH]1
InChIInChI=1S/C5H5ClN4/c1-7-4(6)2-5-8-3-9-10-5/h2-3H,1H2,(H,8,9,10)/b4-2-
InChIKeyPIBPGRVUQJYICB-RQOWECAXSA-N
MW156.58 g/mol
LogP1.04
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 166890604) has the molecular formula C5H5ClN4 and a molecular weight of 156.58 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 CID166890604
Molecular FormulaC5H5ClN4
Molecular Weight156.58 g/mol
Exact Mass156.02
IUPAC NameN-[(E)-1-chloro-2-(1H-1,2,4-triazol-5-yl)ethenyl]methanimine
SMILESC=N/C(Cl)=C\c1ncn[nH]1
InChIInChI=1S/C5H5ClN4/c1-7-4(6)2-5-8-3-9-10-5/h2-3H,1H2,(H,8,9,10)/b4-2-
InChIKeyPIBPGRVUQJYICB-RQOWECAXSA-N
XLogP1.04
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.58
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 166890604) 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 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 PIBPGRVUQJYICB-RQOWECAXSA-N. The full InChI is InChI=1S/C5H5ClN4/c1-7-4(6)2-5-8-3-9-10-5/h2-3H,1H2,(H,8,9,10)/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 156.58 g/mol, XLogP of 1.04, 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 166890604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).