3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole

C7H10F3N3S — CID 21395396

IUPAC3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCCn1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C7H10F3N3S/c1-3-4-13-5(7(8,9)10)11-12-6(13)14-2/h3-4H2,1-2H3
InChIKeyNSEDULLJZPEEPC-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.43
Rot. Bonds3

About 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole

3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 21395396) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID21395396
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCCCn1c(SC)nnc1C(F)(F)F
InChIInChI=1S/C7H10F3N3S/c1-3-4-13-5(7(8,9)10)11-12-6(13)14-2/h3-4H2,1-2H3
InChIKeyNSEDULLJZPEEPC-UHFFFAOYSA-N
XLogP2.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole (CID 21395396) is 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole is CCCn1c(SC)nnc1C(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is NSEDULLJZPEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-3-4-13-5(7(8,9)10)11-12-6(13)14-2/h3-4H2,1-2H3.
What are the key properties of 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole?
3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 225.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 21395396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).