2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid

C11H17N5O3S — CID 106326770

IUPAC2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCN2CCSCC2)nn1
InChIInChI=1S/C11H17N5O3S/c17-10(18)8-16-7-9(13-14-16)11(19)12-1-2-15-3-5-20-6-4-15/h7H,1-6,8H2,(H,12,19)(H,17,18)
InChIKeyLSRZEEPDCVTCNY-UHFFFAOYSA-N
MW299.36 g/mol
LogP-0.86
Rot. Bonds6

About 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 106326770) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID106326770
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCCN2CCSCC2)nn1
InChIInChI=1S/C11H17N5O3S/c17-10(18)8-16-7-9(13-14-16)11(19)12-1-2-15-3-5-20-6-4-15/h7H,1-6,8H2,(H,12,19)(H,17,18)
InChIKeyLSRZEEPDCVTCNY-UHFFFAOYSA-N
XLogP-0.86
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-piperidin-4-yl-N-(2-thiomorpholin-4-ylethyl)triazole-4-carboxamide
CID 119853614
2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 66290153
2-[4-(2-cyclohexyloxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288158
1-(2-aminoethyl)-N-(2-thiomorpholin-4-ylethyl)imidazole-4-carboxamide
CID 106325265
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66288366
2-[4-[2-(oxolan-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 114131907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid (CID 106326770) is 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCCN2CCSCC2)nn1.
What is the InChIKey of 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is LSRZEEPDCVTCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c17-10(18)8-16-7-9(13-14-16)11(19)12-1-2-15-3-5-20-6-4-15/h7H,1-6,8H2,(H,12,19)(H,17,18).
What are the key properties of 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 299.36 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 106326770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).