N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C6H5F3N6S — CID 107304762

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCc2ncn[nH]2)n1
InChIInChI=1S/C6H5F3N6S/c7-6(8,9)4-13-5(16-15-4)10-1-3-11-2-12-14-3/h2H,1H2,(H,10,13,15)(H,11,12,14)
InChIKeyUCOCPQCSKBMIEG-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.29
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304762) has the molecular formula C6H5F3N6S and a molecular weight of 250.21 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304762
Molecular FormulaC6H5F3N6S
Molecular Weight250.21 g/mol
Exact Mass250.02
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCc2ncn[nH]2)n1
InChIInChI=1S/C6H5F3N6S/c7-6(8,9)4-13-5(16-15-4)10-1-3-11-2-12-14-3/h2H,1H2,(H,10,13,15)(H,11,12,14)
InChIKeyUCOCPQCSKBMIEG-UHFFFAOYSA-N
XLogP1.29
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304762) is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCc2ncn[nH]2)n1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UCOCPQCSKBMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N6S/c7-6(8,9)4-13-5(16-15-4)10-1-3-11-2-12-14-3/h2H,1H2,(H,10,13,15)(H,11,12,14).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 250.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).