N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine

C6H7ClN4 — CID 123838449

IUPACN-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine
SMILESC=Nc1ncnn1C(Cl)=CC
InChIInChI=1S/C6H7ClN4/c1-3-5(7)11-6(8-2)9-4-10-11/h3-4H,2H2,1H3
InChIKeyKXSYGRJZTIYOFH-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.67
Rot. Bonds2

About N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine

N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine (PubChem CID 123838449) has the molecular formula C6H7ClN4 and a molecular weight of 170.60 g/mol. Its IUPAC name is N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine.

Molecular Properties

Compound NameN-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine
PubChem CID123838449
Molecular FormulaC6H7ClN4
Molecular Weight170.60 g/mol
Exact Mass170.04
IUPAC NameN-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine
SMILESC=Nc1ncnn1C(Cl)=CC
InChIInChI=1S/C6H7ClN4/c1-3-5(7)11-6(8-2)9-4-10-11/h3-4H,2H2,1H3
InChIKeyKXSYGRJZTIYOFH-UHFFFAOYSA-N
XLogP1.67
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ugsddpanjkvxkn-ihwypqmzsa-
CID 13133626
1-[(E)-prop-1-enyl]-1,2,4-triazole
CID 5934849
2-(1-chloroethenyl)-N-methyl-1,2,4-triazol-3-amine
CID 166902883
1-Prop-1-enyl-1,2,4-triazole
CID 3831153
1-[1-(1,2,4-Triazol-1-yl)prop-1-enyl]-1,2,4-triazole
CID 10749776

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine?
The IUPAC name of N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine (CID 123838449) is N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine.
What is the SMILES notation for N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine?
The canonical SMILES for N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine is C=Nc1ncnn1C(Cl)=CC.
What is the InChIKey of N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine?
The InChIKey is KXSYGRJZTIYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN4/c1-3-5(7)11-6(8-2)9-4-10-11/h3-4H,2H2,1H3.
What are the key properties of N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine?
N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine has a molecular weight of 170.60 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroprop-1-enyl)-1,2,4-triazol-3-yl]methanimine is sourced from PubChem (CID 123838449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).