3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C11H11N3O3S2 — CID 76976585

IUPAC3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1c(SCc2cc(C=CC(=O)O)cs2)n[nH]c1=O
InChIInChI=1S/C11H11N3O3S2/c1-14-10(17)12-13-11(14)19-6-8-4-7(5-18-8)2-3-9(15)16/h2-5H,6H2,1H3,(H,12,17)(H,15,16)
InChIKeyGSOGZGGCLKWXFL-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.56
Rot. Bonds5

About 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76976585) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76976585
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1c(SCc2cc(C=CC(=O)O)cs2)n[nH]c1=O
InChIInChI=1S/C11H11N3O3S2/c1-14-10(17)12-13-11(14)19-6-8-4-7(5-18-8)2-3-9(15)16/h2-5H,6H2,1H3,(H,12,17)(H,15,16)
InChIKeyGSOGZGGCLKWXFL-UHFFFAOYSA-N
XLogP1.56
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 76976585) is 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is Cn1c(SCc2cc(C=CC(=O)O)cs2)n[nH]c1=O.
What is the InChIKey of 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is GSOGZGGCLKWXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-14-10(17)12-13-11(14)19-6-8-4-7(5-18-8)2-3-9(15)16/h2-5H,6H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76976585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).