4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol

C11H10F2N4OS — CID 4775461

IUPAC4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(O)cc1
InChIInChI=1S/C11H10F2N4OS/c1-19-11-16-15-10(9(12)13)17(11)14-6-7-2-4-8(18)5-3-7/h2-6,9,18H,1H3
InChIKeySXDIWAACVKQFAY-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.53
Rot. Bonds4

About 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol

4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol (PubChem CID 4775461) has the molecular formula C11H10F2N4OS and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol
PubChem CID4775461
Molecular FormulaC11H10F2N4OS
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol
SMILESCSc1nnc(C(F)F)n1N=Cc1ccc(O)cc1
InChIInChI=1S/C11H10F2N4OS/c1-19-11-16-15-10(9(12)13)17(11)14-6-7-2-4-8(18)5-3-7/h2-6,9,18H,1H3
InChIKeySXDIWAACVKQFAY-UHFFFAOYSA-N
XLogP2.53
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The IUPAC name of 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol (CID 4775461) is 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol.
What is the SMILES notation for 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The canonical SMILES for 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol is CSc1nnc(C(F)F)n1N=Cc1ccc(O)cc1.
What is the InChIKey of 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
The InChIKey is SXDIWAACVKQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4OS/c1-19-11-16-15-10(9(12)13)17(11)14-6-7-2-4-8(18)5-3-7/h2-6,9,18H,1H3.
What are the key properties of 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol?
4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol has a molecular weight of 284.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]iminomethyl]phenol is sourced from PubChem (CID 4775461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).