methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

C13H13ClFN3O3 — CID 102643661

IUPACmethyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3O3/c1-20-7-11-12(13(19)21-2)16-17-18(11)6-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3
InChIKeyOIUMQIUORBZGLI-UHFFFAOYSA-N
MW313.72 g/mol
LogP2.05
Rot. Bonds5

About methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643661) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643661
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Namemethyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H13ClFN3O3/c1-20-7-11-12(13(19)21-2)16-17-18(11)6-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3
InChIKeyOIUMQIUORBZGLI-UHFFFAOYSA-N
XLogP2.05
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643784
1-[(2,6-dimethylphenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643389
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643750
2,2,2-trichloro-1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]ethanone
CID 102593293
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (CID 102643661) is methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1Cc1c(F)cccc1Cl.
What is the InChIKey of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is OIUMQIUORBZGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c1-20-7-11-12(13(19)21-2)16-17-18(11)6-8-9(14)4-3-5-10(8)15/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 313.72 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).