methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate

C15H17FN4O2S — CID 18570044

IUPACmethyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate
SMILESCCC(Sc1nnc2n1CCN2c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C15H17FN4O2S/c1-3-12(13(21)22-2)23-15-18-17-14-19(8-9-20(14)15)11-6-4-10(16)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyPKUNTOXGFXIVOI-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate

methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate (PubChem CID 18570044) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate
PubChem CID18570044
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate
SMILESCCC(Sc1nnc2n1CCN2c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C15H17FN4O2S/c1-3-12(13(21)22-2)23-15-18-17-14-19(8-9-20(14)15)11-6-4-10(16)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyPKUNTOXGFXIVOI-UHFFFAOYSA-N
XLogP2.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate with MolForge

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Related Compounds

2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-phenylethanone
CID 18570047
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 18569944
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 18569895
N-benzyl-2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 18569940
N-(2,4-difluorophenyl)-2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 18569973
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 27532492
8-(4-fluorophenyl)-N-(1-methoxypropan-2-yl)-4-oxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3-carboxamide
CID 16861258
3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 18570029
2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18569927
7-(4-methylphenyl)-3-propan-2-ylsulfanyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 41160462
1-(2,3-dihydroindol-1-yl)-2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 18569901
methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 71694964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate (CID 18570044) is methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate is CCC(Sc1nnc2n1CCN2c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate?
The InChIKey is PKUNTOXGFXIVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-3-12(13(21)22-2)23-15-18-17-14-19(8-9-20(14)15)11-6-4-10(16)5-7-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate?
methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate has a molecular weight of 336.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 18570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).