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

C10H7F2N3O2S — CID 145233534

IUPAC(3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
SMILESCSc1n[nH]c(C(=O)c2cc(F)cc(F)c2O)n1
InChIInChI=1S/C10H7F2N3O2S/c1-18-10-13-9(14-15-10)8(17)5-2-4(11)3-6(12)7(5)16/h2-3,16H,1H3,(H,13,14,15)
InChIKeySMXUVRGSELQYBD-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.74
Rot. Bonds3

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

(3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone (PubChem CID 145233534) has the molecular formula C10H7F2N3O2S and a molecular weight of 271.25 g/mol. Its IUPAC name is (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
PubChem CID145233534
Molecular FormulaC10H7F2N3O2S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name(3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone
SMILESCSc1n[nH]c(C(=O)c2cc(F)cc(F)c2O)n1
InChIInChI=1S/C10H7F2N3O2S/c1-18-10-13-9(14-15-10)8(17)5-2-4(11)3-6(12)7(5)16/h2-3,16H,1H3,(H,13,14,15)
InChIKeySMXUVRGSELQYBD-UHFFFAOYSA-N
XLogP1.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone (CID 145233534) is (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone is CSc1n[nH]c(C(=O)c2cc(F)cc(F)c2O)n1.
What is the InChIKey of (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is SMXUVRGSELQYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S/c1-18-10-13-9(14-15-10)8(17)5-2-4(11)3-6(12)7(5)16/h2-3,16H,1H3,(H,13,14,15).
What are the key properties of (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone?
(3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 271.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-hydroxyphenyl)-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 145233534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).