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

C12H11F4N3O2 — CID 19373603

IUPAC3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H11F4N3O2/c1-7-17-18-11(20)19(7)8-2-4-9(5-3-8)21-6-12(15,16)10(13)14/h2-5,10H,6H2,1H3,(H,18,20)
InChIKeyYTTLYQIVPNOSMQ-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.15
Rot. Bonds5

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

3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 19373603) has the molecular formula C12H11F4N3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID19373603
Molecular FormulaC12H11F4N3O2
Molecular Weight305.23 g/mol
Exact Mass305.08
IUPAC Name3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1ccc(OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H11F4N3O2/c1-7-17-18-11(20)19(7)8-2-4-9(5-3-8)21-6-12(15,16)10(13)14/h2-5,10H,6H2,1H3,(H,18,20)
InChIKeyYTTLYQIVPNOSMQ-UHFFFAOYSA-N
XLogP2.15
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 19373603) is 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1ccc(OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YTTLYQIVPNOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O2/c1-7-17-18-11(20)19(7)8-2-4-9(5-3-8)21-6-12(15,16)10(13)14/h2-5,10H,6H2,1H3,(H,18,20).
What are the key properties of 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 305.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 19373603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).