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

C5H5Cl2N3 — CID 91544097

IUPAC5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole
SMILESClC(Cl)=CCc1ncn[nH]1
InChIInChI=1S/C5H5Cl2N3/c6-4(7)1-2-5-8-3-9-10-5/h1,3H,2H2,(H,8,9,10)
InChIKeyUFXICKQKEYNXOY-UHFFFAOYSA-N
MW178.02 g/mol
LogP1.67
Rot. Bonds2

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

5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole (PubChem CID 91544097) has the molecular formula C5H5Cl2N3 and a molecular weight of 178.02 g/mol. Its IUPAC name is 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole
PubChem CID91544097
Molecular FormulaC5H5Cl2N3
Molecular Weight178.02 g/mol
Exact Mass176.99
IUPAC Name5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole
SMILESClC(Cl)=CCc1ncn[nH]1
InChIInChI=1S/C5H5Cl2N3/c6-4(7)1-2-5-8-3-9-10-5/h1,3H,2H2,(H,8,9,10)
InChIKeyUFXICKQKEYNXOY-UHFFFAOYSA-N
XLogP1.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole (CID 91544097) is 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole is ClC(Cl)=CCc1ncn[nH]1.
What is the InChIKey of 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole?
The InChIKey is UFXICKQKEYNXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl2N3/c6-4(7)1-2-5-8-3-9-10-5/h1,3H,2H2,(H,8,9,10).
What are the key properties of 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole?
5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole has a molecular weight of 178.02 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dichloroprop-2-enyl)-1H-1,2,4-triazole is sourced from PubChem (CID 91544097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).