methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate

C7H7Cl2N3O2 — CID 80980465

IUPACmethyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(Cl)=CCl)n1
InChIInChI=1S/C7H7Cl2N3O2/c1-14-7(13)6-10-4-12(11-6)3-5(9)2-8/h2,4H,3H2,1H3
InChIKeyLQFDXDCLONALCR-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.38
Rot. Bonds3

About methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate (PubChem CID 80980465) has the molecular formula C7H7Cl2N3O2 and a molecular weight of 236.06 g/mol. Its IUPAC name is methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate
PubChem CID80980465
Molecular FormulaC7H7Cl2N3O2
Molecular Weight236.06 g/mol
Exact Mass234.99
IUPAC Namemethyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC(Cl)=CCl)n1
InChIInChI=1S/C7H7Cl2N3O2/c1-14-7(13)6-10-4-12(11-6)3-5(9)2-8/h2,4H,3H2,1H3
InChIKeyLQFDXDCLONALCR-UHFFFAOYSA-N
XLogP1.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate (CID 80980465) is methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC(Cl)=CCl)n1.
What is the InChIKey of methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is LQFDXDCLONALCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2N3O2/c1-14-7(13)6-10-4-12(11-6)3-5(9)2-8/h2,4H,3H2,1H3.
What are the key properties of methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 236.06 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dichloroprop-2-enyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 80980465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).