5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole

C11H10FN3OS — CID 139842060

IUPAC5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc2c(c1)C(Sc1ncn[nH]1)CCO2
InChIInChI=1S/C11H10FN3OS/c12-7-1-2-9-8(5-7)10(3-4-16-9)17-11-13-6-14-15-11/h1-2,5-6,10H,3-4H2,(H,13,14,15)
InChIKeyFHGGCROEPYITDW-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.56
Rot. Bonds2

About 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole

5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole (PubChem CID 139842060) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole
PubChem CID139842060
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc2c(c1)C(Sc1ncn[nH]1)CCO2
InChIInChI=1S/C11H10FN3OS/c12-7-1-2-9-8(5-7)10(3-4-16-9)17-11-13-6-14-15-11/h1-2,5-6,10H,3-4H2,(H,13,14,15)
InChIKeyFHGGCROEPYITDW-UHFFFAOYSA-N
XLogP2.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole (CID 139842060) is 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole is Fc1ccc2c(c1)C(Sc1ncn[nH]1)CCO2.
What is the InChIKey of 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole?
The InChIKey is FHGGCROEPYITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-7-1-2-9-8(5-7)10(3-4-16-9)17-11-13-6-14-15-11/h1-2,5-6,10H,3-4H2,(H,13,14,15).
What are the key properties of 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole?
5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole has a molecular weight of 251.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)sulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 139842060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).