ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate

C17H18FN3O2S — CID 138605456

IUPACethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C17H18FN3O2S/c1-2-23-16(22)11-8-14(11)24-17-19-15-12(18)9-13(21(15)20-17)10-6-4-3-5-7-10/h3-7,11-14H,2,8-9H2,1H3/t11-,12+,13+,14?/m1/s1
InChIKeyZPTKBGCSXKQXCO-PYXFJAETSA-N
MW347.42 g/mol
LogP3.33
Rot. Bonds5

About ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate

ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate (PubChem CID 138605456) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate
PubChem CID138605456
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Nameethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C17H18FN3O2S/c1-2-23-16(22)11-8-14(11)24-17-19-15-12(18)9-13(21(15)20-17)10-6-4-3-5-7-10/h3-7,11-14H,2,8-9H2,1H3/t11-,12+,13+,14?/m1/s1
InChIKeyZPTKBGCSXKQXCO-PYXFJAETSA-N
XLogP3.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138586198
methyl 4-bromo-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]butanoate
CID 138586107
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylpropan-1-one
CID 138504526
2-(cyclopropylmethylsulfanyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577362
[3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfonyl]cyclobutyl]methanol;methyl 3-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
CID 162004648
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2,2-dimethylpropan-1-one
CID 137408057
2-bromo-1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethanone
CID 137408362
(5R,7R)-7-fluoro-N-methoxy-N-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 137412416
(1-fluorocyclopropyl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
CID 137408314
ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134571894
(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134563941

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate (CID 138605456) is ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1CC1Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate?
The InChIKey is ZPTKBGCSXKQXCO-PYXFJAETSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-2-23-16(22)11-8-14(11)24-17-19-15-12(18)9-13(21(15)20-17)10-6-4-3-5-7-10/h3-7,11-14H,2,8-9H2,1H3/t11-,12+,13+,14?/m1/s1.
What are the key properties of ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate?
ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-[[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]sulfanyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 138605456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).