(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C13H13F2N3S — CID 138586198

IUPAC(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(F)Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H13F2N3S/c1-8(14)19-13-16-12-10(15)7-11(18(12)17-13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8?,10-,11-/m0/s1
InChIKeyHPDNFYDUWTUJLP-CSUXEGHOSA-N
MW281.33 g/mol
LogP3.69
Rot. Bonds3

About (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138586198) has the molecular formula C13H13F2N3S and a molecular weight of 281.33 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138586198
Molecular FormulaC13H13F2N3S
Molecular Weight281.33 g/mol
Exact Mass281.08
IUPAC Name(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(F)Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C13H13F2N3S/c1-8(14)19-13-16-12-10(15)7-11(18(12)17-13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8?,10-,11-/m0/s1
InChIKeyHPDNFYDUWTUJLP-CSUXEGHOSA-N
XLogP3.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543223
2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170341337
(5S,7S)-2-[(R)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159751772
2-(cyclopropylmethylsulfanyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577362
7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577270
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,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
7-fluoro-5-phenyl-2-[(R)-propan-2-ylsulfinyl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170306894
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
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138586198) is (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(F)Sc1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is HPDNFYDUWTUJLP-CSUXEGHOSA-N. The full InChI is InChI=1S/C13H13F2N3S/c1-8(14)19-13-16-12-10(15)7-11(18(12)17-13)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8?,10-,11-/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 281.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138586198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).