5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7ClFN3S — CID 134065479

IUPAC5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cc(Cl)ccc1CSc1ncn[nH]1
InChIInChI=1S/C9H7ClFN3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyCUMXLXQTNSUWTK-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.89
Rot. Bonds3

About 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 134065479) has the molecular formula C9H7ClFN3S and a molecular weight of 243.69 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID134065479
Molecular FormulaC9H7ClFN3S
Molecular Weight243.69 g/mol
Exact Mass243.00
IUPAC Name5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cc(Cl)ccc1CSc1ncn[nH]1
InChIInChI=1S/C9H7ClFN3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyCUMXLXQTNSUWTK-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 134065479) is 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1cc(Cl)ccc1CSc1ncn[nH]1.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is CUMXLXQTNSUWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 243.69 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 134065479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).