3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C8H9F3N6S2 — CID 133443679

IUPAC3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)c1nsc(Sc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C8H9F3N6S2/c1-3(2)4-13-7(19-16-4)18-6-15-14-5(17(6)12)8(9,10)11/h3H,12H2,1-2H3
InChIKeyOFOPILLZCNGDEC-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.14
Rot. Bonds3

About 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133443679) has the molecular formula C8H9F3N6S2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133443679
Molecular FormulaC8H9F3N6S2
Molecular Weight310.33 g/mol
Exact Mass310.03
IUPAC Name3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)c1nsc(Sc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C8H9F3N6S2/c1-3(2)4-13-7(19-16-4)18-6-15-14-5(17(6)12)8(9,10)11/h3H,12H2,1-2H3
InChIKeyOFOPILLZCNGDEC-UHFFFAOYSA-N
XLogP2.14
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133443679) is 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CC(C)c1nsc(Sc2nnc(C(F)(F)F)n2N)n1.
What is the InChIKey of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is OFOPILLZCNGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6S2/c1-3(2)4-13-7(19-16-4)18-6-15-14-5(17(6)12)8(9,10)11/h3H,12H2,1-2H3.
What are the key properties of 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 310.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133443679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).