[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate

C8H12ClN3O2 — CID 59986946

IUPAC[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)OC(CCl)Cn1cc(C)nn1
InChIInChI=1S/C8H12ClN3O2/c1-6-4-12(11-10-6)5-8(3-9)14-7(2)13/h4,8H,3,5H2,1-2H3
InChIKeyUKBFPYPDFAVEPT-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.76
Rot. Bonds4

About [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate

[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate (PubChem CID 59986946) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate
PubChem CID59986946
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate
SMILESCC(=O)OC(CCl)Cn1cc(C)nn1
InChIInChI=1S/C8H12ClN3O2/c1-6-4-12(11-10-6)5-8(3-9)14-7(2)13/h4,8H,3,5H2,1-2H3
InChIKeyUKBFPYPDFAVEPT-UHFFFAOYSA-N
XLogP0.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate?
The IUPAC name of [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate (CID 59986946) is [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate?
The canonical SMILES for [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate is CC(=O)OC(CCl)Cn1cc(C)nn1.
What is the InChIKey of [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate?
The InChIKey is UKBFPYPDFAVEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-6-4-12(11-10-6)5-8(3-9)14-7(2)13/h4,8H,3,5H2,1-2H3.
What are the key properties of [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate?
[1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate has a molecular weight of 217.66 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(4-methyltriazol-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 59986946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).