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

C13H10F3N5O3S — CID 6862651

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N5O3S/c14-13(15,16)8-3-1-7(2-4-8)5-17-19-9(22)6-25-11-10(23)18-12(24)21-20-11/h1-5H,6H2,(H,19,22)(H2,18,21,23,24)/b17-5+
InChIKeyVQPFZPMDAPBELL-YAXRCOADSA-N
MW373.32 g/mol
LogP0.72
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 6862651) has the molecular formula C13H10F3N5O3S and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID6862651
Molecular FormulaC13H10F3N5O3S
Molecular Weight373.32 g/mol
Exact Mass373.05
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N5O3S/c14-13(15,16)8-3-1-7(2-4-8)5-17-19-9(22)6-25-11-10(23)18-12(24)21-20-11/h1-5H,6H2,(H,19,22)(H2,18,21,23,24)/b17-5+
InChIKeyVQPFZPMDAPBELL-YAXRCOADSA-N
XLogP0.72
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 6862651) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is VQPFZPMDAPBELL-YAXRCOADSA-N. The full InChI is InChI=1S/C13H10F3N5O3S/c14-13(15,16)8-3-1-7(2-4-8)5-17-19-9(22)6-25-11-10(23)18-12(24)21-20-11/h1-5H,6H2,(H,19,22)(H2,18,21,23,24)/b17-5+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 373.32 g/mol, XLogP of 0.72, 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)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6862651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).