5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole

C5H6ClN3 — CID 169476783

IUPAC5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole
SMILESClCC=Cc1ncn[nH]1
InChIInChI=1S/C5H6ClN3/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,3H2,(H,7,8,9)
InChIKeyICULAEKQTGXTRI-UHFFFAOYSA-N
MW143.58 g/mol
LogP1.06
Rot. Bonds2

About 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole

5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole (PubChem CID 169476783) has the molecular formula C5H6ClN3 and a molecular weight of 143.58 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole
PubChem CID169476783
Molecular FormulaC5H6ClN3
Molecular Weight143.58 g/mol
Exact Mass143.03
IUPAC Name5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole
SMILESClCC=Cc1ncn[nH]1
InChIInChI=1S/C5H6ClN3/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,3H2,(H,7,8,9)
InChIKeyICULAEKQTGXTRI-UHFFFAOYSA-N
XLogP1.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.58
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Ethenyl-1H-1,2,4-triazole
CID 19004185
3-Allyl-1,2,4-triazole
CID 54043543
5-[(E)-3-fluoroprop-1-enyl]-1H-1,2,4-triazole
CID 88290905
5-[(Z)-1-chloro-3,3,3-trifluoroprop-1-enyl]-1H-1,2,4-triazole
CID 153410366
5-(3-fluoroprop-1-enyl)-1H-1,2,4-triazole
CID 67571187
5-ethenyl-1H-1,2,4-triazol-4-ium
CID 60052707
5-prop-1-enyl-1H-1,2,4-triazole
CID 67571821
3-(4H-1,2,4-Triazol-3-YL)acrylonitrile
CID 67677726
5-[(E)-prop-1-enyl]-1H-1,2,4-triazole
CID 87792768
5-[(1Z,3Z)-penta-1,3-dienyl]-1H-1,2,4-triazole
CID 122674395
5-[(Z)-prop-1-enyl]-1H-1,2,4-triazole
CID 132246828
5,6-Dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 145064551

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole (CID 169476783) is 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole is ClCC=Cc1ncn[nH]1.
What is the InChIKey of 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole?
The InChIKey is ICULAEKQTGXTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3/c6-3-1-2-5-7-4-8-9-5/h1-2,4H,3H2,(H,7,8,9).
What are the key properties of 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole?
5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole has a molecular weight of 143.58 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-1H-1,2,4-triazole is sourced from PubChem (CID 169476783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).