4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole

C10H9ClFN3OS — CID 99826958

IUPAC4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
SMILESC[S@@](=O)c1nncn1Cc1cc(Cl)ccc1F
InChIInChI=1S/C10H9ClFN3OS/c1-17(16)10-14-13-6-15(10)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3/t17-/m1/s1
InChIKeyACTQIKUPCUMRQV-QGZVFWFLSA-N
MW273.72 g/mol
LogP1.86
Rot. Bonds3

About 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole

4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole (PubChem CID 99826958) has the molecular formula C10H9ClFN3OS and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
PubChem CID99826958
Molecular FormulaC10H9ClFN3OS
Molecular Weight273.72 g/mol
Exact Mass273.01
IUPAC Name4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
SMILESC[S@@](=O)c1nncn1Cc1cc(Cl)ccc1F
InChIInChI=1S/C10H9ClFN3OS/c1-17(16)10-14-13-6-15(10)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3/t17-/m1/s1
InChIKeyACTQIKUPCUMRQV-QGZVFWFLSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
The IUPAC name of 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole (CID 99826958) is 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole.
What is the SMILES notation for 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
The canonical SMILES for 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole is C[S@@](=O)c1nncn1Cc1cc(Cl)ccc1F.
What is the InChIKey of 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
The InChIKey is ACTQIKUPCUMRQV-QGZVFWFLSA-N. The full InChI is InChI=1S/C10H9ClFN3OS/c1-17(16)10-14-13-6-15(10)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3/t17-/m1/s1.
What are the key properties of 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole?
4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole has a molecular weight of 273.72 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole is sourced from PubChem (CID 99826958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).