2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid

C10H14N4O5S — CID 60845211

IUPAC2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)Cn1cncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O5S/c15-9(3-13-7-11-6-12-13)14(4-10(16)17)8-1-2-20(18,19)5-8/h6-8H,1-5H2,(H,16,17)
InChIKeySBCSNBGERBVIAY-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.62
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid (PubChem CID 60845211) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
PubChem CID60845211
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)Cn1cncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N4O5S/c15-9(3-13-7-11-6-12-13)14(4-10(16)17)8-1-2-20(18,19)5-8/h6-8H,1-5H2,(H,16,17)
InChIKeySBCSNBGERBVIAY-UHFFFAOYSA-N
XLogP-1.62
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791237
(4R)-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791269
4-Methylsulfonyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43111061
4-Methylsulfonyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 43211267
3-[2-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211283
3-[3-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211285
3-[2-(1,2,4-Triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211292
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 54901519
2-Ethyl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55236868
2-Propan-2-yl-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 55236877
2-[(1,1-Dioxothiolan-3-yl)-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845561
2-[(1,1-Dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 60845736

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid (CID 60845211) is 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid is O=C(O)CN(C(=O)Cn1cncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
The InChIKey is SBCSNBGERBVIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5S/c15-9(3-13-7-11-6-12-13)14(4-10(16)17)8-1-2-20(18,19)5-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid has a molecular weight of 302.31 g/mol, XLogP of -1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 60845211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).