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

C9H12N4O3S — CID 43211285

IUPAC3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CCn1cncn1
InChIInChI=1S/C9H12N4O3S/c14-8(1-2-12-5-10-4-11-12)13-6-17-3-7(13)9(15)16/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyDOZYINGXMJKEPC-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.35
Rot. Bonds4

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

3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43211285) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43211285
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)CCn1cncn1
InChIInChI=1S/C9H12N4O3S/c14-8(1-2-12-5-10-4-11-12)13-6-17-3-7(13)9(15)16/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyDOZYINGXMJKEPC-UHFFFAOYSA-N
XLogP-0.35
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196185
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157
(4R)-3-(2-chloroacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 93494384
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
3-(7-aminoheptanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61158002
(4R)-3-(6-aminohexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161160
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
(3S)-2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125148008
(4R)-3-[3-(ethylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837022
3-[3-(cyclopropylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61158757

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43211285) is 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)CCn1cncn1.
What is the InChIKey of 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DOZYINGXMJKEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c14-8(1-2-12-5-10-4-11-12)13-6-17-3-7(13)9(15)16/h4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43211285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).