3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C10H9F3N4S — CID 91685675

IUPAC3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(F)c2)nnc1C(F)F
InChIInChI=1S/C10H9F3N4S/c11-7-3-1-2-6(4-7)5-18-10-16-15-9(8(12)13)17(10)14/h1-4,8H,5,14H2
InChIKeyQBJXONNGJHNAFA-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.36
Rot. Bonds4

About 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 91685675) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID91685675
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(F)c2)nnc1C(F)F
InChIInChI=1S/C10H9F3N4S/c11-7-3-1-2-6(4-7)5-18-10-16-15-9(8(12)13)17(10)14/h1-4,8H,5,14H2
InChIKeyQBJXONNGJHNAFA-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 91685675) is 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(F)c2)nnc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is QBJXONNGJHNAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c11-7-3-1-2-6(4-7)5-18-10-16-15-9(8(12)13)17(10)14/h1-4,8H,5,14H2.
What are the key properties of 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 274.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 91685675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).