2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid

C10H15N3O4S — CID 107045098

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCn1cc(CC(C(=O)O)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C10H15N3O4S/c1-13-5-8(11-12-13)4-9(10(14)15)7-2-3-18(16,17)6-7/h5,7,9H,2-4,6H2,1H3,(H,14,15)
InChIKeyJOOMMUNAVQNXFK-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.51
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid (PubChem CID 107045098) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid
PubChem CID107045098
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCn1cc(CC(C(=O)O)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C10H15N3O4S/c1-13-5-8(11-12-13)4-9(10(14)15)7-2-3-18(16,17)6-7/h5,7,9H,2-4,6H2,1H3,(H,14,15)
InChIKeyJOOMMUNAVQNXFK-UHFFFAOYSA-N
XLogP-0.51
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-3-(1-methyltriazol-4-yl)propanoic acid
CID 107045186
N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
CID 107052855
1-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107065641
2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
CID 54982854
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
2-cyclopentyl-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107057890
3-(3-chloro-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 103038706
1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065689

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid (CID 107045098) is 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid is Cn1cc(CC(C(=O)O)C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid?
The InChIKey is JOOMMUNAVQNXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-13-5-8(11-12-13)4-9(10(14)15)7-2-3-18(16,17)6-7/h5,7,9H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 107045098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).