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

C12H16F3N3O2S — CID 107304303

IUPAC2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNc2nc(C(F)(F)F)ns2)CCCCC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-10(21-18-9)16-7-11(6-8(19)20)4-2-1-3-5-11/h1-7H2,(H,19,20)(H,16,17,18)
InChIKeyJIJLMNVKKPARAN-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.39
Rot. Bonds5

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

2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 107304303) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid
PubChem CID107304303
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNc2nc(C(F)(F)F)ns2)CCCCC1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-10(21-18-9)16-7-11(6-8(19)20)4-2-1-3-5-11/h1-7H2,(H,19,20)(H,16,17,18)
InChIKeyJIJLMNVKKPARAN-UHFFFAOYSA-N
XLogP3.39
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid (CID 107304303) is 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNc2nc(C(F)(F)F)ns2)CCCCC1.
What is the InChIKey of 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is JIJLMNVKKPARAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)9-17-10(21-18-9)16-7-11(6-8(19)20)4-2-1-3-5-11/h1-7H2,(H,19,20)(H,16,17,18).
What are the key properties of 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid?
2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 323.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 107304303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).