2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one

C20H16F4N6O3 — CID 18713653

IUPAC2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(-n3ncn(-c4ccc(OCC(F)(F)C(F)F)cc4)c3=O)cc2)c1=O
InChIInChI=1S/C20H16F4N6O3/c1-27-18(31)28(11-25-27)13-2-4-15(5-3-13)30-19(32)29(12-26-30)14-6-8-16(9-7-14)33-10-20(23,24)17(21)22/h2-9,11-12,17H,10H2,1H3
InChIKeyCMDMKTZMBKXCIM-UHFFFAOYSA-N
MW464.38 g/mol
LogP2.19
Rot. Bonds7

About 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one

2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 18713653) has the molecular formula C20H16F4N6O3 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID18713653
Molecular FormulaC20H16F4N6O3
Molecular Weight464.38 g/mol
Exact Mass464.12
IUPAC Name2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(-n3ncn(-c4ccc(OCC(F)(F)C(F)F)cc4)c3=O)cc2)c1=O
InChIInChI=1S/C20H16F4N6O3/c1-27-18(31)28(11-25-27)13-2-4-15(5-3-13)30-19(32)29(12-26-30)14-6-8-16(9-7-14)33-10-20(23,24)17(21)22/h2-9,11-12,17H,10H2,1H3
InChIKeyCMDMKTZMBKXCIM-UHFFFAOYSA-N
XLogP2.19
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one (CID 18713653) is 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one is Cn1ncn(-c2ccc(-n3ncn(-c4ccc(OCC(F)(F)C(F)F)cc4)c3=O)cc2)c1=O.
What is the InChIKey of 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is CMDMKTZMBKXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O3/c1-27-18(31)28(11-25-27)13-2-4-15(5-3-13)30-19(32)29(12-26-30)14-6-8-16(9-7-14)33-10-20(23,24)17(21)22/h2-9,11-12,17H,10H2,1H3.
What are the key properties of 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one?
2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 464.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 18713653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).