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

C13H13N5O3S — CID 110338201

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
SMILESCc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H13N5O3S/c1-8-4-2-3-5-9(8)6-14-16-10(19)7-22-12-11(20)15-13(21)18-17-12/h2-6H,7H2,1H3,(H,16,19)(H2,15,18,20,21)/b14-6+
InChIKeyPZFQTTHTRLXAFZ-MKMNVTDBSA-N
MW319.35 g/mol
LogP0.01
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide (PubChem CID 110338201) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
PubChem CID110338201
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
SMILESCc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H13N5O3S/c1-8-4-2-3-5-9(8)6-14-16-10(19)7-22-12-11(20)15-13(21)18-17-12/h2-6H,7H2,1H3,(H,16,19)(H2,15,18,20,21)/b14-6+
InChIKeyPZFQTTHTRLXAFZ-MKMNVTDBSA-N
XLogP0.01
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.01
H-Bond Donors ≤ 53
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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 110338639
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 136904646
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 6891955
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 110340858
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]acetamide
CID 5347057
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135412058
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136911152
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6864520
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110339696
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110338129

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide (CID 110338201) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide is Cc1ccccc1/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide?
The InChIKey is PZFQTTHTRLXAFZ-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-8-4-2-3-5-9(8)6-14-16-10(19)7-22-12-11(20)15-13(21)18-17-12/h2-6H,7H2,1H3,(H,16,19)(H2,15,18,20,21)/b14-6+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide has a molecular weight of 319.35 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 110338201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).