1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid

C6H5Cl2N3O2 — CID 164644248

IUPAC1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(CC=C(Cl)Cl)n1
InChIInChI=1S/C6H5Cl2N3O2/c7-4(8)1-2-11-3-9-5(10-11)6(12)13/h1,3H,2H2,(H,12,13)
InChIKeyZELIURPAYCLNAD-UHFFFAOYSA-N
MW222.03 g/mol
LogP1.30
Rot. Bonds3

About 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid

1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 164644248) has the molecular formula C6H5Cl2N3O2 and a molecular weight of 222.03 g/mol. Its IUPAC name is 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID164644248
Molecular FormulaC6H5Cl2N3O2
Molecular Weight222.03 g/mol
Exact Mass220.98
IUPAC Name1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(CC=C(Cl)Cl)n1
InChIInChI=1S/C6H5Cl2N3O2/c7-4(8)1-2-11-3-9-5(10-11)6(12)13/h1,3H,2H2,(H,12,13)
InChIKeyZELIURPAYCLNAD-UHFFFAOYSA-N
XLogP1.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid (CID 164644248) is 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(CC=C(Cl)Cl)n1.
What is the InChIKey of 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ZELIURPAYCLNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N3O2/c7-4(8)1-2-11-3-9-5(10-11)6(12)13/h1,3H,2H2,(H,12,13).
What are the key properties of 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 222.03 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 164644248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).