3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C9H13N5O3S — CID 113413093

IUPAC3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)NCCn1ccnn1
InChIInChI=1S/C9H13N5O3S/c15-8(16)7-5-18-6-14(7)9(17)10-1-3-13-4-2-11-12-13/h2,4,7H,1,3,5-6H2,(H,10,17)(H,15,16)
InChIKeyQKXKTAQRBREPHE-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.55
Rot. Bonds4

About 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 113413093) has the molecular formula C9H13N5O3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID113413093
Molecular FormulaC9H13N5O3S
Molecular Weight271.30 g/mol
Exact Mass271.07
IUPAC Name3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)NCCn1ccnn1
InChIInChI=1S/C9H13N5O3S/c15-8(16)7-5-18-6-14(7)9(17)10-1-3-13-4-2-11-12-13/h2,4,7H,1,3,5-6H2,(H,10,17)(H,15,16)
InChIKeyQKXKTAQRBREPHE-UHFFFAOYSA-N
XLogP-0.55
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63330040
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852
(4R)-3-(2-cyclopentylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61205759
(4R)-3-[3-(methanesulfonamido)propylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106340340
(4R)-3-(4-methylpentylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63003765
(4R)-3-(1,3-thiazol-2-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 54963071
(4R)-3-(hex-5-ynylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106216192
(4R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 106431555
4-[2-(triazol-1-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82900486
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103994759
(4R)-3-(7-methyloctylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107817207
(4R)-3-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 104867013

Frequently Asked Questions

What is the IUPAC name of 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 113413093) is 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)NCCn1ccnn1.
What is the InChIKey of 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QKXKTAQRBREPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3S/c15-8(16)7-5-18-6-14(7)9(17)10-1-3-13-4-2-11-12-13/h2,4,7H,1,3,5-6H2,(H,10,17)(H,15,16).
What are the key properties of 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 113413093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).