5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C10H16F3N3S2 — CID 72863220

IUPAC5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCSCCc1nc(C(C)SC)n(CC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3S2/c1-7(18-3)9-14-8(4-5-17-2)15-16(9)6-10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyQCCDVGQRRKICKO-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.17
Rot. Bonds6

About 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72863220) has the molecular formula C10H16F3N3S2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72863220
Molecular FormulaC10H16F3N3S2
Molecular Weight299.39 g/mol
Exact Mass299.07
IUPAC Name5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCSCCc1nc(C(C)SC)n(CC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3S2/c1-7(18-3)9-14-8(4-5-17-2)15-16(9)6-10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyQCCDVGQRRKICKO-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72863220) is 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CSCCc1nc(C(C)SC)n(CC(F)(F)F)n1.
What is the InChIKey of 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is QCCDVGQRRKICKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3S2/c1-7(18-3)9-14-8(4-5-17-2)15-16(9)6-10(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 299.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfanylethyl)-3-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72863220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).