ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

C12H16FN5O2 — CID 103115320

IUPACethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1-c1cnn(C)c1
InChIInChI=1S/C12H16FN5O2/c1-3-20-12(19)10-11(9-7-14-17(2)8-9)18(16-15-10)6-4-5-13/h7-8H,3-6H2,1-2H3
InChIKeyWYSXVYHGOMNIII-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.21
Rot. Bonds6

About ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (PubChem CID 103115320) has the molecular formula C12H16FN5O2 and a molecular weight of 281.29 g/mol. Its IUPAC name is ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
PubChem CID103115320
Molecular FormulaC12H16FN5O2
Molecular Weight281.29 g/mol
Exact Mass281.13
IUPAC Nameethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCF)c1-c1cnn(C)c1
InChIInChI=1S/C12H16FN5O2/c1-3-20-12(19)10-11(9-7-14-17(2)8-9)18(16-15-10)6-4-5-13/h7-8H,3-6H2,1-2H3
InChIKeyWYSXVYHGOMNIII-UHFFFAOYSA-N
XLogP1.21
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
ethyl 1-(3-fluoropropyl)-5-(1-methylimidazol-2-yl)triazole-4-carboxylate
CID 103116643
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318
methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115242
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
ethyl 5-(4-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carboxylate
CID 103105463
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (CID 103115320) is ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCF)c1-c1cnn(C)c1.
What is the InChIKey of ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The InChIKey is WYSXVYHGOMNIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2/c1-3-20-12(19)10-11(9-7-14-17(2)8-9)18(16-15-10)6-4-5-13/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate has a molecular weight of 281.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103115320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).