2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid

C12H10F3N3O2S — CID 107304409

IUPAC2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-6-8-4-2-1-3-7(8)5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyQFHPJNUCFPGEFL-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.80
Rot. Bonds5

About 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid

2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid (PubChem CID 107304409) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid
PubChem CID107304409
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-6-8-4-2-1-3-7(8)5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyQFHPJNUCFPGEFL-UHFFFAOYSA-N
XLogP2.80
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid (CID 107304409) is 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is QFHPJNUCFPGEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)10-17-11(21-18-10)16-6-8-4-2-1-3-7(8)5-9(19)20/h1-4H,5-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid?
2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 317.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 107304409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).