(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C12H11N3O4S2 — CID 107786483

IUPAC(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C12H11N3O4S2/c1-15-12(13-10(18)11(19)14-15)21-6-8-4-7(5-20-8)2-3-9(16)17/h2-5H,6H2,1H3,(H,14,19)(H,16,17)/b3-2+
InChIKeyAHVQXWMKJUHUHE-NSCUHMNNSA-N
MW325.37 g/mol
LogP0.92
Rot. Bonds5

About (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 107786483) has the molecular formula C12H11N3O4S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID107786483
Molecular FormulaC12H11N3O4S2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1[nH]c(=O)c(=O)nc1SCc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C12H11N3O4S2/c1-15-12(13-10(18)11(19)14-15)21-6-8-4-7(5-20-8)2-3-9(16)17/h2-5H,6H2,1H3,(H,14,19)(H,16,17)/b3-2+
InChIKeyAHVQXWMKJUHUHE-NSCUHMNNSA-N
XLogP0.92
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 107786483) is (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is Cn1[nH]c(=O)c(=O)nc1SCc1cc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AHVQXWMKJUHUHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11N3O4S2/c1-15-12(13-10(18)11(19)14-15)21-6-8-4-7(5-20-8)2-3-9(16)17/h2-5H,6H2,1H3,(H,14,19)(H,16,17)/b3-2+.
What are the key properties of (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 325.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 107786483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).