methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

C13H13BrClN3O3 — CID 102643742

IUPACmethyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClN3O3/c1-20-7-11-12(13(19)21-2)16-17-18(11)6-8-3-4-9(14)5-10(8)15/h3-5H,6-7H2,1-2H3
InChIKeyOIMQVKCUBVKOAA-UHFFFAOYSA-N
MW374.62 g/mol
LogP2.68
Rot. Bonds5

About methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate

methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (PubChem CID 102643742) has the molecular formula C13H13BrClN3O3 and a molecular weight of 374.62 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
PubChem CID102643742
Molecular FormulaC13H13BrClN3O3
Molecular Weight374.62 g/mol
Exact Mass372.98
IUPAC Namemethyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H13BrClN3O3/c1-20-7-11-12(13(19)21-2)16-17-18(11)6-8-3-4-9(14)5-10(8)15/h3-5H,6-7H2,1-2H3
InChIKeyOIMQVKCUBVKOAA-UHFFFAOYSA-N
XLogP2.68
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
methyl 1-[(2-chloro-4-methylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 106869336
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643784
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643750
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 46506477
methyl 3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22387749

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate (CID 102643742) is methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1Cc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
The InChIKey is OIMQVKCUBVKOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O3/c1-20-7-11-12(13(19)21-2)16-17-18(11)6-8-3-4-9(14)5-10(8)15/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate?
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate has a molecular weight of 374.62 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).