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

C14H17F2N3S — CID 138605528

IUPAC(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(F)Sc1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C14H17F2N3S/c1-9(15)20-13-17-12-10(16)8-11(19(12)18-13)14(2)6-4-3-5-7-14/h3-6,9-11H,7-8H2,1-2H3/t9?,10-,11-,14?/m0/s1
InChIKeyGSFKFLZERTYMSN-JXJNQWLDSA-N
MW297.37 g/mol
LogP4.16
Rot. Bonds3

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

(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138605528) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138605528
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC Name(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(F)Sc1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C14H17F2N3S/c1-9(15)20-13-17-12-10(16)8-11(19(12)18-13)14(2)6-4-3-5-7-14/h3-6,9-11H,7-8H2,1-2H3/t9?,10-,11-,14?/m0/s1
InChIKeyGSFKFLZERTYMSN-JXJNQWLDSA-N
XLogP4.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138605528) is (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-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-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(F)Sc1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is GSFKFLZERTYMSN-JXJNQWLDSA-N. The full InChI is InChI=1S/C14H17F2N3S/c1-9(15)20-13-17-12-10(16)8-11(19(12)18-13)14(2)6-4-3-5-7-14/h3-6,9-11H,7-8H2,1-2H3/t9?,10-,11-,14?/m0/s1.
What are the key properties of (5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 297.37 g/mol, XLogP of 4.16, 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-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).