methyl 2-[4-(chloromethyl)triazol-1-yl]acetate

C6H8ClN3O2 — CID 95721058

IUPACmethyl 2-[4-(chloromethyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCl)nn1
InChIInChI=1S/C6H8ClN3O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4H2,1H3
InChIKeyZVFKLLJKTFIJIQ-UHFFFAOYSA-N
MW189.60 g/mol
LogP0.19
Rot. Bonds3

About methyl 2-[4-(chloromethyl)triazol-1-yl]acetate

methyl 2-[4-(chloromethyl)triazol-1-yl]acetate (PubChem CID 95721058) has the molecular formula C6H8ClN3O2 and a molecular weight of 189.60 g/mol. Its IUPAC name is methyl 2-[4-(chloromethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(chloromethyl)triazol-1-yl]acetate
PubChem CID95721058
Molecular FormulaC6H8ClN3O2
Molecular Weight189.60 g/mol
Exact Mass189.03
IUPAC Namemethyl 2-[4-(chloromethyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CCl)nn1
InChIInChI=1S/C6H8ClN3O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4H2,1H3
InChIKeyZVFKLLJKTFIJIQ-UHFFFAOYSA-N
XLogP0.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-1H-1,2,3-triazole-1-acetic acid
CID 18524443
ethyl 2-(4-cyano-1H-1,2,3-triazol-1-yl)acetate
CID 54053451
Ethyl[4-methyl-1H-1,2,3-triazole-1-yl]acetate
CID 59603650
methyl 2-(4-(aminomethyl)-1H-1,2,3-triazol-1-yl)acetate dihydrochloride
CID 138991554
Ethyl 2-(4-(chloromethyl)-1H-1,2,3-triazol-1-yl)acetate
CID 178344463
Ethyl 2-[4-(trifluoromethyl)-1,2,3-triazolyl]acetate
CID 45490107
Methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 71756903
(4-Fluoromethyl-[1,2,3]triazol-1-yl)-acetic acid methyl ester
CID 119053789
(4-Fluoromethyl-[1,2,3]triazol-1-yl)-acetic acid ethyl ester
CID 119053790
(4-Fluoromethyl-[1,2,3]triazol-1-yl)-acetic acid tert-butyl ester
CID 119053791
2-(4-Fluoromethyl-[1,2,3]triazol-1-yl)-propionic acid methyl ester
CID 119053792
2-(4-Fluoromethyl-[1,2,3]triazol-1-yl)-butyric acid methyl ester
CID 119053793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(chloromethyl)triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(chloromethyl)triazol-1-yl]acetate (CID 95721058) is methyl 2-[4-(chloromethyl)triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(chloromethyl)triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(chloromethyl)triazol-1-yl]acetate is COC(=O)Cn1cc(CCl)nn1.
What is the InChIKey of methyl 2-[4-(chloromethyl)triazol-1-yl]acetate?
The InChIKey is ZVFKLLJKTFIJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4H2,1H3.
What are the key properties of methyl 2-[4-(chloromethyl)triazol-1-yl]acetate?
methyl 2-[4-(chloromethyl)triazol-1-yl]acetate has a molecular weight of 189.60 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(chloromethyl)triazol-1-yl]acetate is sourced from PubChem (CID 95721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).