3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

C13H14F3N3OS — CID 122143340

IUPAC3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NCc2ccc(C(F)(F)F)cc2C)n1
InChIInChI=1S/C13H14F3N3OS/c1-8-5-10(13(14,15)16)4-3-9(8)6-17-12-18-11(7-20-2)19-21-12/h3-5H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyLFZVPZZBERJGPV-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.62
Rot. Bonds5

About 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine

3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 122143340) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID122143340
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NCc2ccc(C(F)(F)F)cc2C)n1
InChIInChI=1S/C13H14F3N3OS/c1-8-5-10(13(14,15)16)4-3-9(8)6-17-12-18-11(7-20-2)19-21-12/h3-5H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyLFZVPZZBERJGPV-UHFFFAOYSA-N
XLogP3.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine (CID 122143340) is 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is COCc1nsc(NCc2ccc(C(F)(F)F)cc2C)n1.
What is the InChIKey of 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LFZVPZZBERJGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-8-5-10(13(14,15)16)4-3-9(8)6-17-12-18-11(7-20-2)19-21-12/h3-5H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine?
3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 317.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 122143340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).