3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C10H9ClFN3S — CID 613711

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C10H9ClFN3S/c1-15-6-13-14-10(15)16-5-7-2-3-8(12)4-9(7)11/h2-4,6H,5H2,1H3
InChIKeyVZLVYRTWDJZQSB-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.90
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 613711) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID613711
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C10H9ClFN3S/c1-15-6-13-14-10(15)16-5-7-2-3-8(12)4-9(7)11/h2-4,6H,5H2,1H3
InChIKeyVZLVYRTWDJZQSB-UHFFFAOYSA-N
XLogP2.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 613711) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is VZLVYRTWDJZQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c1-15-6-13-14-10(15)16-5-7-2-3-8(12)4-9(7)11/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 257.72 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 613711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).