2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

C17H15N5O4S — CID 136787273

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C17H15N5O4S/c1-9(27-16-15(25)19-17(26)22-21-16)14(24)20-18-8-12-11-5-3-2-4-10(11)6-7-13(12)23/h2-9,23H,1H3,(H,20,24)(H2,19,22,25,26)/b18-8+
InChIKeyKCSFRLPDWXCWMQ-QGMBQPNBSA-N
MW385.41 g/mol
LogP0.95
Rot. Bonds5

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 136787273) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID136787273
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C17H15N5O4S/c1-9(27-16-15(25)19-17(26)22-21-16)14(24)20-18-8-12-11-5-3-2-4-10(11)6-7-13(12)23/h2-9,23H,1H3,(H,20,24)(H2,19,22,25,26)/b18-8+
InChIKeyKCSFRLPDWXCWMQ-QGMBQPNBSA-N
XLogP0.95
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 50.95
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]propanamide
CID 110511004
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 136754632
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 135607209
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136668271
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
6-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 135504466
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787279
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135679666

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 136787273) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is CC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is KCSFRLPDWXCWMQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-9(27-16-15(25)19-17(26)22-21-16)14(24)20-18-8-12-11-5-3-2-4-10(11)6-7-13(12)23/h2-9,23H,1H3,(H,20,24)(H2,19,22,25,26)/b18-8+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 385.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 136787273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).