3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol

C12H12F2N4O — CID 167895911

IUPAC3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol
SMILESOc1cccc(Nc2n[nH]c(C3CC(F)(F)C3)n2)c1
InChIInChI=1S/C12H12F2N4O/c13-12(14)5-7(6-12)10-16-11(18-17-10)15-8-2-1-3-9(19)4-8/h1-4,7,19H,5-6H2,(H2,15,16,17,18)
InChIKeyZYRDCGNFILRBLM-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.77
Rot. Bonds3

About 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol

3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol (PubChem CID 167895911) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol
PubChem CID167895911
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol
SMILESOc1cccc(Nc2n[nH]c(C3CC(F)(F)C3)n2)c1
InChIInChI=1S/C12H12F2N4O/c13-12(14)5-7(6-12)10-16-11(18-17-10)15-8-2-1-3-9(19)4-8/h1-4,7,19H,5-6H2,(H2,15,16,17,18)
InChIKeyZYRDCGNFILRBLM-UHFFFAOYSA-N
XLogP2.77
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
The IUPAC name of 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol (CID 167895911) is 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol.
What is the SMILES notation for 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
The canonical SMILES for 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol is Oc1cccc(Nc2n[nH]c(C3CC(F)(F)C3)n2)c1.
What is the InChIKey of 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
The InChIKey is ZYRDCGNFILRBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c13-12(14)5-7(6-12)10-16-11(18-17-10)15-8-2-1-3-9(19)4-8/h1-4,7,19H,5-6H2,(H2,15,16,17,18).
What are the key properties of 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol?
3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol has a molecular weight of 266.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]amino]phenol is sourced from PubChem (CID 167895911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).