6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

C19H20N4O2S — CID 136750554

IUPAC6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)16-17(25)23(18(26-4)22-21-16)20-11-14-13-8-6-5-7-12(13)9-10-15(14)24/h5-11,24H,1-4H3/b20-11-
InChIKeyWPAZZXDMRSUBDN-JAIQZWGSSA-N
MW368.46 g/mol
LogP3.40
Rot. Bonds3

About 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 136750554) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID136750554
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)16-17(25)23(18(26-4)22-21-16)20-11-14-13-8-6-5-7-12(13)9-10-15(14)24/h5-11,24H,1-4H3/b20-11-
InChIKeyWPAZZXDMRSUBDN-JAIQZWGSSA-N
XLogP3.40
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-{[(2-hydroxy-1-naphthyl)methylene]amino}-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135403586
(E)-6-(tert-butyl)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135473301
(E)-6-(tert-butyl)-4-((2-hydroxybenzylidene)amino)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135576335
6-Tert-butyl-4-[(2-hydroxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 764055
4-[(2-Hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 1202494
6-Tert-butyl-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 1351341
6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135616026
6-tert-Butyl-3-[N'-(2-hydroxy-naphthalen-1-ylmethylene)-hydrazino]-4H-[1,2,4]triazin-5-one
CID 135592983
(2Z)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(methylidenehydrazinylidene)butanamide
CID 137099021
6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
CID 3496408
2-[[6-[2-(2-Hydroxynaphthalen-1-yl)ethenyl]-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetic acid
CID 3569037
6-tert-butyl-8-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 4152048

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 136750554) is 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is WPAZZXDMRSUBDN-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2,3)16-17(25)23(18(26-4)22-21-16)20-11-14-13-8-6-5-7-12(13)9-10-15(14)24/h5-11,24H,1-4H3/b20-11-.
What are the key properties of 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 368.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 136750554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).