methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate

C7H8ClN3O2 — CID 78955744

IUPACmethyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(C/C=C/Cl)n1
InChIInChI=1S/C7H8ClN3O2/c1-13-7(12)6-9-5-11(10-6)4-2-3-8/h2-3,5H,4H2,1H3/b3-2+
InChIKeyLMEWGYJQCXPYOD-NSCUHMNNSA-N
MW201.61 g/mol
LogP0.82
Rot. Bonds3

About methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78955744) has the molecular formula C7H8ClN3O2 and a molecular weight of 201.61 g/mol. Its IUPAC name is methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate
PubChem CID78955744
Molecular FormulaC7H8ClN3O2
Molecular Weight201.61 g/mol
Exact Mass201.03
IUPAC Namemethyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(C/C=C/Cl)n1
InChIInChI=1S/C7H8ClN3O2/c1-13-7(12)6-9-5-11(10-6)4-2-3-8/h2-3,5H,4H2,1H3/b3-2+
InChIKeyLMEWGYJQCXPYOD-NSCUHMNNSA-N
XLogP0.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate (CID 78955744) is methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(C/C=C/Cl)n1.
What is the InChIKey of methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is LMEWGYJQCXPYOD-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8ClN3O2/c1-13-7(12)6-9-5-11(10-6)4-2-3-8/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 201.61 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).