4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C16H12F2N4O2S — CID 9359203

IUPAC4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2c(OC(F)F)ccc3ccccc23)c1=O
InChIInChI=1S/C16H12F2N4O2S/c1-9-14(23)22(16(25)21-20-9)19-8-12-11-5-3-2-4-10(11)6-7-13(12)24-15(17)18/h2-8,15H,1H3,(H,21,25)/b19-8-
InChIKeyQQPRRQXIBONWDX-UWVJOHFNSA-N
MW362.36 g/mol
LogP3.25
Rot. Bonds4

About 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 9359203) has the molecular formula C16H12F2N4O2S and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID9359203
Molecular FormulaC16H12F2N4O2S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2c(OC(F)F)ccc3ccccc23)c1=O
InChIInChI=1S/C16H12F2N4O2S/c1-9-14(23)22(16(25)21-20-9)19-8-12-11-5-3-2-4-10(11)6-7-13(12)24-15(17)18/h2-8,15H,1H3,(H,21,25)/b19-8-
InChIKeyQQPRRQXIBONWDX-UWVJOHFNSA-N
XLogP3.25
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
4-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885223
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903
3-tert-butyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411905
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6872413
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6862594
3-[(2-methoxynaphthalen-1-yl)methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 23376507
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
4-[(E)-(2-butoxynaphthalen-1-yl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 110341412
4-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1399906

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 9359203) is 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2c(OC(F)F)ccc3ccccc23)c1=O.
What is the InChIKey of 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is QQPRRQXIBONWDX-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H12F2N4O2S/c1-9-14(23)22(16(25)21-20-9)19-8-12-11-5-3-2-4-10(11)6-7-13(12)24-15(17)18/h2-8,15H,1H3,(H,21,25)/b19-8-.
What are the key properties of 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 362.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(difluoromethoxy)naphthalen-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 9359203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).