1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol

C11H12FN3OS — CID 102100091

IUPAC1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol
SMILESCC(O)Cc1nsc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H12FN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5,7,16H,6H2,1H3,(H,13,14,15)
InChIKeyTVIXFMQXASIETN-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.34
Rot. Bonds4

About 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol

1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol (PubChem CID 102100091) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol
PubChem CID102100091
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol
SMILESCC(O)Cc1nsc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H12FN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5,7,16H,6H2,1H3,(H,13,14,15)
InChIKeyTVIXFMQXASIETN-UHFFFAOYSA-N
XLogP2.34
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol?
The IUPAC name of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol (CID 102100091) is 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol.
What is the SMILES notation for 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol?
The canonical SMILES for 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol is CC(O)Cc1nsc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol?
The InChIKey is TVIXFMQXASIETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-7(16)6-10-14-11(17-15-10)13-9-4-2-8(12)3-5-9/h2-5,7,16H,6H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol?
1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol has a molecular weight of 253.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluoroanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol is sourced from PubChem (CID 102100091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).