5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7F2N3S — CID 5273658

IUPAC5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc(CSc2ncn[nH]2)cc1F
InChIInChI=1S/C9H7F2N3S/c10-7-2-1-6(3-8(7)11)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeySQGOTOWMDQJEQX-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.38
Rot. Bonds3

About 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 5273658) has the molecular formula C9H7F2N3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID5273658
Molecular FormulaC9H7F2N3S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc(CSc2ncn[nH]2)cc1F
InChIInChI=1S/C9H7F2N3S/c10-7-2-1-6(3-8(7)11)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeySQGOTOWMDQJEQX-UHFFFAOYSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 5273658) is 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1ccc(CSc2ncn[nH]2)cc1F.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is SQGOTOWMDQJEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S/c10-7-2-1-6(3-8(7)11)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 227.24 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 5273658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).