(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone

C11H9F2N3O2S — CID 126481596

IUPAC(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1c(F)cc(F)cc1C(=O)c1nc(SC)n[nH]1
InChIInChI=1S/C11H9F2N3O2S/c1-18-9-6(3-5(12)4-7(9)13)8(17)10-14-11(19-2)16-15-10/h3-4H,1-2H3,(H,14,15,16)
InChIKeyALWHBLBBZGBPKC-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.04
Rot. Bonds4

About (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone

(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone (PubChem CID 126481596) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.28 g/mol. Its IUPAC name is (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
PubChem CID126481596
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1c(F)cc(F)cc1C(=O)c1nc(SC)n[nH]1
InChIInChI=1S/C11H9F2N3O2S/c1-18-9-6(3-5(12)4-7(9)13)8(17)10-14-11(19-2)16-15-10/h3-4H,1-2H3,(H,14,15,16)
InChIKeyALWHBLBBZGBPKC-UHFFFAOYSA-N
XLogP2.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone (CID 126481596) is (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone is COc1c(F)cc(F)cc1C(=O)c1nc(SC)n[nH]1.
What is the InChIKey of (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ALWHBLBBZGBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c1-18-9-6(3-5(12)4-7(9)13)8(17)10-14-11(19-2)16-15-10/h3-4H,1-2H3,(H,14,15,16).
What are the key properties of (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
(3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 285.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-methoxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 126481596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).