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

C16H12F3N5O2 — CID 135720140

IUPAC6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)[nH]c1=O
InChIInChI=1S/C16H12F3N5O2/c1-9-14(25)21-15(24-22-9)23-20-8-12-5-6-13(26-12)10-3-2-4-11(7-10)16(17,18)19/h2-8H,1H3,(H2,21,23,24,25)/b20-8-
InChIKeyUERPBIHDZPGCBH-ZBKNUEDVSA-N
MW363.30 g/mol
LogP3.20
Rot. Bonds4

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

6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135720140) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135720140
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)[nH]c1=O
InChIInChI=1S/C16H12F3N5O2/c1-9-14(25)21-15(24-22-9)23-20-8-12-5-6-13(26-12)10-3-2-4-11(7-10)16(17,18)19/h2-8H,1H3,(H2,21,23,24,25)/b20-8-
InChIKeyUERPBIHDZPGCBH-ZBKNUEDVSA-N
XLogP3.20
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.20
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

[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
CID 5344052
2-[(2E)-2-[[5-(4-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135676414
6-[(4-Methoxyphenyl)methyl]-3-[(2E)-2-[(5-methylfuran-2-YL)methylidene]hydrazin-1-YL]-2,5-dihydro-1,2,4-triazin-5-one
CID 135472801
({[5-(4-Fluorophenyl)furan-2-yl]methylidene}amino)urea
CID 9556621
2-((5-(3-Fluorophenyl)furan-2-yl)methylene)hydrazinecarboxamide (4d)
CID 126961623
6-Benzyl-3-[(2E)-2-[(5-methylfuran-2-YL)methylidene]hydrazin-1-YL]-2,5-dihydro-1,2,4-triazin-5-one
CID 135439788
Naxillin
CID 6893362
[[5-[3-(Trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
CID 876273
4-({[5-(4-fluorophenyl)-2-furyl]methylene}amino)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 6898415
2-[2-[[5-(4-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135486527
[[5-[3-(Trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 876388
1-Ethyl-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 4374894

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135720140) is 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is UERPBIHDZPGCBH-ZBKNUEDVSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c1-9-14(25)21-15(24-22-9)23-20-8-12-5-6-13(26-12)10-3-2-4-11(7-10)16(17,18)19/h2-8H,1H3,(H2,21,23,24,25)/b20-8-.
What are the key properties of 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 363.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2Z)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135720140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).