4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione

C7H8ClN3O2 — CID 176538270

IUPAC4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione
SMILESClCCCc1cn[nH]n1.O=C=C=O
InChIInChI=1S/C5H8ClN3.C2O2/c6-3-1-2-5-4-7-9-8-5;3-1-2-4/h4H,1-3H2,(H,7,8,9);
InChIKeyVTXAMQQONRJYRD-UHFFFAOYSA-N
MW201.61 g/mol
LogP0.18
Rot. Bonds3

About 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione

4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione (PubChem CID 176538270) has the molecular formula C7H8ClN3O2 and a molecular weight of 201.61 g/mol. Its IUPAC name is 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione.

Molecular Properties

Compound Name4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione
PubChem CID176538270
Molecular FormulaC7H8ClN3O2
Molecular Weight201.61 g/mol
Exact Mass201.03
IUPAC Name4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione
SMILESClCCCc1cn[nH]n1.O=C=C=O
InChIInChI=1S/C5H8ClN3.C2O2/c6-3-1-2-5-4-7-9-8-5;3-1-2-4/h4H,1-3H2,(H,7,8,9);
InChIKeyVTXAMQQONRJYRD-UHFFFAOYSA-N
XLogP0.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione?
The IUPAC name of 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione (CID 176538270) is 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione.
What is the SMILES notation for 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione?
The canonical SMILES for 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione is ClCCCc1cn[nH]n1.O=C=C=O.
What is the InChIKey of 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione?
The InChIKey is VTXAMQQONRJYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3.C2O2/c6-3-1-2-5-4-7-9-8-5;3-1-2-4/h4H,1-3H2,(H,7,8,9);.
What are the key properties of 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione?
4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione has a molecular weight of 201.61 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-2H-triazole;ethene-1,2-dione is sourced from PubChem (CID 176538270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).