methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate

C12H12ClN3O3 — CID 121399275

IUPACmethyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CCO)nn2)cc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-19-12(18)10-3-2-9(6-11(10)13)16-7-8(4-5-17)14-15-16/h2-3,6-7,17H,4-5H2,1H3
InChIKeyVOCYXZBIOOHUSD-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate

methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate (PubChem CID 121399275) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
PubChem CID121399275
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Namemethyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(CCO)nn2)cc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-19-12(18)10-3-2-9(6-11(10)13)16-7-8(4-5-17)14-15-16/h2-3,6-7,17H,4-5H2,1H3
InChIKeyVOCYXZBIOOHUSD-UHFFFAOYSA-N
XLogP1.24
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
2-chloro-5-[4-(2-hydroxyethyl)triazol-1-yl]benzaldehyde
CID 142690785
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-chlorobenzoate
CID 1475823
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dichlorobenzoate
CID 1475816
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
CID 133368912
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462
[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
CID 146424923

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate (CID 121399275) is methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(CCO)nn2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate?
The InChIKey is VOCYXZBIOOHUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-19-12(18)10-3-2-9(6-11(10)13)16-7-8(4-5-17)14-15-16/h2-3,6-7,17H,4-5H2,1H3.
What are the key properties of methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate?
methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate has a molecular weight of 281.70 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-(2-hydroxyethyl)triazol-1-yl]benzoate is sourced from PubChem (CID 121399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).