ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate

C13H13Cl2N3O2 — CID 63382214

IUPACethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)n(C)n1
InChIInChI=1S/C13H13Cl2N3O2/c1-3-20-13(19)12-16-11(18(2)17-12)7-8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyQEADQDVXDCVJCY-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.89
Rot. Bonds4

About ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382214) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382214
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Nameethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)n(C)n1
InChIInChI=1S/C13H13Cl2N3O2/c1-3-20-13(19)12-16-11(18(2)17-12)7-8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyQEADQDVXDCVJCY-UHFFFAOYSA-N
XLogP2.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(methoxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 1-methyl-5-pentyl-1,2,4-triazole-3-carboxylate
CID 63382084
ethyl 1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxylate
CID 112603918
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 63382371
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
ethyl 1-methyl-5-naphthalen-2-yl-1,2,4-triazole-3-carboxylate
CID 63382046
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
ethyl 1-methyl-5-(6-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 63381925
ethyl 5-(3-ethyl-1-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 66122523
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382214) is ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)n(C)n1.
What is the InChIKey of ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is QEADQDVXDCVJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-3-20-13(19)12-16-11(18(2)17-12)7-8-4-5-9(14)10(15)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 314.17 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-dichlorophenyl)methyl]-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).