4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid

C9H12N4O3S — CID 82900486

IUPAC4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Cn1ccnn1
InChIInChI=1S/C9H12N4O3S/c14-8(5-12-2-1-10-11-12)13-3-4-17-6-7(13)9(15)16/h1-2,7H,3-6H2,(H,15,16)
InChIKeyNCVCJKLENUBFLU-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.69
Rot. Bonds3

About 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid

4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 82900486) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID82900486
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)Cn1ccnn1
InChIInChI=1S/C9H12N4O3S/c14-8(5-12-2-1-10-11-12)13-3-4-17-6-7(13)9(15)16/h1-2,7H,3-6H2,(H,15,16)
InChIKeyNCVCJKLENUBFLU-UHFFFAOYSA-N
XLogP-0.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895489
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211077
3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 113413093
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(triazol-1-yl)ethanone
CID 115348314
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
methyl 4-[2-(triazol-1-yl)acetyl]morpholine-3-carboxylate
CID 113251792
4-(3-pyridin-2-ylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82900694
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82900693

Frequently Asked Questions

What is the IUPAC name of 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid (CID 82900486) is 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)Cn1ccnn1.
What is the InChIKey of 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is NCVCJKLENUBFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c14-8(5-12-2-1-10-11-12)13-3-4-17-6-7(13)9(15)16/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).