3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H10FN3OS — CID 136702207

IUPAC3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(S[C@@H]2CCc3ccc(F)cc32)[nH]1
InChIInChI=1S/C11H10FN3OS/c12-7-3-1-6-2-4-9(8(6)5-7)17-11-13-10(16)14-15-11/h1,3,5,9H,2,4H2,(H2,13,14,15,16)/t9-/m1/s1
InChIKeyGLZLDYKCWVWHNO-SECBINFHSA-N
MW251.29 g/mol
LogP2.02
Rot. Bonds2

About 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136702207) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136702207
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(S[C@@H]2CCc3ccc(F)cc32)[nH]1
InChIInChI=1S/C11H10FN3OS/c12-7-3-1-6-2-4-9(8(6)5-7)17-11-13-10(16)14-15-11/h1,3,5,9H,2,4H2,(H2,13,14,15,16)/t9-/m1/s1
InChIKeyGLZLDYKCWVWHNO-SECBINFHSA-N
XLogP2.02
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136702207) is 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(S[C@@H]2CCc3ccc(F)cc32)[nH]1.
What is the InChIKey of 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is GLZLDYKCWVWHNO-SECBINFHSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-7-3-1-6-2-4-9(8(6)5-7)17-11-13-10(16)14-15-11/h1,3,5,9H,2,4H2,(H2,13,14,15,16)/t9-/m1/s1.
What are the key properties of 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 251.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136702207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).