methyl 3-(4-cyclopropyltriazol-1-yl)propanoate

C9H13N3O2 — CID 66827291

IUPACmethyl 3-(4-cyclopropyltriazol-1-yl)propanoate
SMILESCOC(=O)CCn1cc(C2CC2)nn1
InChIInChI=1S/C9H13N3O2/c1-14-9(13)4-5-12-6-8(10-11-12)7-2-3-7/h6-7H,2-5H2,1H3
InChIKeyXWXBARGUKMTVIX-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.72
Rot. Bonds4

About methyl 3-(4-cyclopropyltriazol-1-yl)propanoate

methyl 3-(4-cyclopropyltriazol-1-yl)propanoate (PubChem CID 66827291) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 3-(4-cyclopropyltriazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyclopropyltriazol-1-yl)propanoate
PubChem CID66827291
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Namemethyl 3-(4-cyclopropyltriazol-1-yl)propanoate
SMILESCOC(=O)CCn1cc(C2CC2)nn1
InChIInChI=1S/C9H13N3O2/c1-14-9(13)4-5-12-6-8(10-11-12)7-2-3-7/h6-7H,2-5H2,1H3
InChIKeyXWXBARGUKMTVIX-UHFFFAOYSA-N
XLogP0.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyclopropyltriazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-cyclopropyltriazol-1-yl)propanoate (CID 66827291) is methyl 3-(4-cyclopropyltriazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-cyclopropyltriazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-cyclopropyltriazol-1-yl)propanoate is COC(=O)CCn1cc(C2CC2)nn1.
What is the InChIKey of methyl 3-(4-cyclopropyltriazol-1-yl)propanoate?
The InChIKey is XWXBARGUKMTVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-14-9(13)4-5-12-6-8(10-11-12)7-2-3-7/h6-7H,2-5H2,1H3.
What are the key properties of methyl 3-(4-cyclopropyltriazol-1-yl)propanoate?
methyl 3-(4-cyclopropyltriazol-1-yl)propanoate has a molecular weight of 195.22 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyclopropyltriazol-1-yl)propanoate is sourced from PubChem (CID 66827291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).