methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

C10H14FN3O4 — CID 102643148

IUPACmethyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1CCCF
InChIInChI=1S/C10H14FN3O4/c1-17-8(15)6-7-9(10(16)18-2)12-13-14(7)5-3-4-11/h3-6H2,1-2H3
InChIKeyFCIWPFLONXCUCQ-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.14
Rot. Bonds6

About methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate

methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (PubChem CID 102643148) has the molecular formula C10H14FN3O4 and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
PubChem CID102643148
Molecular FormulaC10H14FN3O4
Molecular Weight259.24 g/mol
Exact Mass259.10
IUPAC Namemethyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
SMILESCOC(=O)Cc1c(C(=O)OC)nnn1CCCF
InChIInChI=1S/C10H14FN3O4/c1-17-8(15)6-7-9(10(16)18-2)12-13-14(7)5-3-4-11/h3-6H2,1-2H3
InChIKeyFCIWPFLONXCUCQ-UHFFFAOYSA-N
XLogP0.14
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate (CID 102643148) is methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is COC(=O)Cc1c(C(=O)OC)nnn1CCCF.
What is the InChIKey of methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
The InChIKey is FCIWPFLONXCUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4/c1-17-8(15)6-7-9(10(16)18-2)12-13-14(7)5-3-4-11/h3-6H2,1-2H3.
What are the key properties of methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate?
methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate has a molecular weight of 259.24 g/mol, XLogP of 0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoropropyl)-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate is sourced from PubChem (CID 102643148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).