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

C19H18FN3OS — CID 138553552

IUPAC7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1ccc(SOCc2nc3n(n2)C(c2ccccc2)CC3F)cc1
InChIInChI=1S/C19H18FN3OS/c1-13-7-9-15(10-8-13)25-24-12-18-21-19-16(20)11-17(23(19)22-18)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyCIBICYIKYFKMAN-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.81
Rot. Bonds5

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

7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553552) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553552
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCc1ccc(SOCc2nc3n(n2)C(c2ccccc2)CC3F)cc1
InChIInChI=1S/C19H18FN3OS/c1-13-7-9-15(10-8-13)25-24-12-18-21-19-16(20)11-17(23(19)22-18)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3
InChIKeyCIBICYIKYFKMAN-UHFFFAOYSA-N
XLogP4.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553552) is 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Cc1ccc(SOCc2nc3n(n2)C(c2ccccc2)CC3F)cc1.
What is the InChIKey of 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is CIBICYIKYFKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-13-7-9-15(10-8-13)25-24-12-18-21-19-16(20)11-17(23(19)22-18)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3.
What are the key properties of 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 355.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(4-methylphenyl)sulfanyloxymethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).