2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide

C16H19N5O4S — CID 8872985

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccccc1/C(C)=N\NC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N5O4S/c1-10(11-7-5-6-8-12(11)25-4)17-18-13(22)9-26-14-15(23)20(2)16(24)21(3)19-14/h5-8H,9H2,1-4H3,(H,18,22)/b17-10-
InChIKeyNGOLHSOQWRIUEE-YVLHZVERSA-N
MW377.43 g/mol
LogP0.12
Rot. Bonds6

About 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 8872985) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
PubChem CID8872985
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
SMILESCOc1ccccc1/C(C)=N\NC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N5O4S/c1-10(11-7-5-6-8-12(11)25-4)17-18-13(22)9-26-14-15(23)20(2)16(24)21(3)19-14/h5-8H,9H2,1-4H3,(H,18,22)/b17-10-
InChIKeyNGOLHSOQWRIUEE-YVLHZVERSA-N
XLogP0.12
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8879153
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
CID 8879680
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 8879319
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-3-phenylpropylideneamino]acetamide
CID 8879412
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879674
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879180
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879349
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8975052
2-indol-1-yl-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 7316808
N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 7937174
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135688306

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide (CID 8872985) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide is COc1ccccc1/C(C)=N\NC(=O)CSc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is NGOLHSOQWRIUEE-YVLHZVERSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-10(11-7-5-6-8-12(11)25-4)17-18-13(22)9-26-14-15(23)20(2)16(24)21(3)19-14/h5-8H,9H2,1-4H3,(H,18,22)/b17-10-.
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 377.43 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 8872985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).