3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C14H11F6N5O2 — CID 135784783

IUPAC3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C14H11F6N5O2/c1-7-10(26)22-12(25-23-7)24-21-6-8-2-4-9(5-3-8)27-14(19,20)11(15)13(16,17)18/h2-6,11H,1H3,(H2,22,24,25,26)/b21-6-/t11-/m0/s1
InChIKeyLWPIYSXLWVHHHD-MKBIVUSUSA-N
MW395.26 g/mol
LogP2.79
Rot. Bonds6

About 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135784783) has the molecular formula C14H11F6N5O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135784783
Molecular FormulaC14H11F6N5O2
Molecular Weight395.26 g/mol
Exact Mass395.08
IUPAC Name3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C14H11F6N5O2/c1-7-10(26)22-12(25-23-7)24-21-6-8-2-4-9(5-3-8)27-14(19,20)11(15)13(16,17)18/h2-6,11H,1H3,(H2,22,24,25,26)/b21-6-/t11-/m0/s1
InChIKeyLWPIYSXLWVHHHD-MKBIVUSUSA-N
XLogP2.79
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135506051
3-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135488697
{4-[2-(6-Methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)carbohydrazonoyl]phenoxy}acetic acid
CID 135814822
4-{[(E)-(4-methoxyphenyl)methylidene]amino}-6-methyl-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 6870260
3-[(2Z)-2-[1-(4-Methoxyphenyl)ethylidene]hydrazin-1-YL]-6-methyl-1,2,4-triazin-5-OL
CID 135493434
2-[(2E)-2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135760745
1,2-bis[(E)-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]guanidine
CID 13607106
1-carbamoyl-3,3-dimethyl-1-[(E)-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]urea
CID 20134546
1-Carbamoyl-3,3-dimethyl-1-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]urea
CID 53653999
1,3-Bis{[p-(1,1,2,2-tetrafluoroethoxy)benzylidene]amino}guanidine
CID 53795965
4,4-Dimethyl-2-{[p-(1,1,2,2-tetrafluoroethoxy)benzylidene]amino}-allophanimidic acid [p-(1,1,2,2-tetrafluoroethoxy)benzylidene]hydrazide
CID 53848497
N-[1,5-bis[4-(1,1,2,2-tetrafluoroethoxy)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
CID 57142252

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135784783) is 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C\c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LWPIYSXLWVHHHD-MKBIVUSUSA-N. The full InChI is InChI=1S/C14H11F6N5O2/c1-7-10(26)22-12(25-23-7)24-21-6-8-2-4-9(5-3-8)27-14(19,20)11(15)13(16,17)18/h2-6,11H,1H3,(H2,22,24,25,26)/b21-6-/t11-/m0/s1.
What are the key properties of 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 395.26 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).