(5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H13F2N3O2S — CID 138585838

IUPAC(5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1cccc(F)c1)C[C@@H]2F)C1CC1
InChIInChI=1S/C14H13F2N3O2S/c15-9-3-1-2-8(6-9)12-7-11(16)13-17-14(18-19(12)13)22(20,21)10-4-5-10/h1-3,6,10-12H,4-5,7H2/t11-,12-/m0/s1
InChIKeyISGOMNHQIFUPAR-RYUDHWBXSA-N
MW325.34 g/mol
LogP2.36
Rot. Bonds3

About (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138585838) has the molecular formula C14H13F2N3O2S and a molecular weight of 325.34 g/mol. Its IUPAC name is (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138585838
Molecular FormulaC14H13F2N3O2S
Molecular Weight325.34 g/mol
Exact Mass325.07
IUPAC Name(5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESO=S(=O)(c1nc2n(n1)[C@H](c1cccc(F)c1)C[C@@H]2F)C1CC1
InChIInChI=1S/C14H13F2N3O2S/c15-9-3-1-2-8(6-9)12-7-11(16)13-17-14(18-19(12)13)22(20,21)10-4-5-10/h1-3,6,10-12H,4-5,7H2/t11-,12-/m0/s1
InChIKeyISGOMNHQIFUPAR-RYUDHWBXSA-N
XLogP2.36
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138585838) is (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is O=S(=O)(c1nc2n(n1)[C@H](c1cccc(F)c1)C[C@@H]2F)C1CC1.
What is the InChIKey of (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ISGOMNHQIFUPAR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H13F2N3O2S/c15-9-3-1-2-8(6-9)12-7-11(16)13-17-14(18-19(12)13)22(20,21)10-4-5-10/h1-3,6,10-12H,4-5,7H2/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 325.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-cyclopropylsulfonyl-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138585838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).