1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid

C12H18N4O3S — CID 43170957

IUPAC1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8(2)16-7-13-14-12(16)20-6-10(17)15-5-3-4-9(15)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyLEEKWCLFSVSOHK-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.03
Rot. Bonds5

About 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 43170957) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID43170957
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cnnc1SCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8(2)16-7-13-14-12(16)20-6-10(17)15-5-3-4-9(15)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyLEEKWCLFSVSOHK-UHFFFAOYSA-N
XLogP1.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132280
1-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43132288
4-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43241541
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43241542
1-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylic acid
CID 43244979
1-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43355615
1-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43355616
1-[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356894
4-Hydroxy-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 43357007
3-[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359537
Methyl 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
CID 43410203
Methyl 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylate
CID 43431170

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid (CID 43170957) is 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid is CC(C)n1cnnc1SCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LEEKWCLFSVSOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8(2)16-7-13-14-12(16)20-6-10(17)15-5-3-4-9(15)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43170957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).