3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

C11H11N5O3S — CID 76906136

IUPAC3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C(=O)Nc1ncc(C=CC(=O)O)s1)n1cncn1
InChIInChI=1S/C11H11N5O3S/c1-7(16-6-12-5-14-16)10(19)15-11-13-4-8(20-11)2-3-9(17)18/h2-7H,1H3,(H,17,18)(H,13,15,19)
InChIKeyLRAHNSVQTWFQBD-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.03
Rot. Bonds5

About 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76906136) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76906136
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCC(C(=O)Nc1ncc(C=CC(=O)O)s1)n1cncn1
InChIInChI=1S/C11H11N5O3S/c1-7(16-6-12-5-14-16)10(19)15-11-13-4-8(20-11)2-3-9(17)18/h2-7H,1H3,(H,17,18)(H,13,15,19)
InChIKeyLRAHNSVQTWFQBD-UHFFFAOYSA-N
XLogP1.03
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76906136) is 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is CC(C(=O)Nc1ncc(C=CC(=O)O)s1)n1cncn1.
What is the InChIKey of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is LRAHNSVQTWFQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-7(16-6-12-5-14-16)10(19)15-11-13-4-8(20-11)2-3-9(17)18/h2-7H,1H3,(H,17,18)(H,13,15,19).
What are the key properties of 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 293.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76906136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).