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

C12H16N4O3S — CID 63031639

IUPAC1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nncn2C2CC2)C1
InChIInChI=1S/C12H16N4O3S/c17-10(15-4-3-8(5-15)11(18)19)6-20-12-14-13-7-16(12)9-1-2-9/h7-9H,1-6H2,(H,18,19)
InChIKeyMEEKEJQSGSRKRC-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.64
Rot. Bonds5

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

1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031639) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63031639
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nncn2C2CC2)C1
InChIInChI=1S/C12H16N4O3S/c17-10(15-4-3-8(5-15)11(18)19)6-20-12-14-13-7-16(12)9-1-2-9/h7-9H,1-6H2,(H,18,19)
InChIKeyMEEKEJQSGSRKRC-UHFFFAOYSA-N
XLogP0.64
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43416316
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 47138457
4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 24632347
2-[[4-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61221298
N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17439419
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carbohydrazide
CID 63581531
3-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]propanoic acid
CID 60989684
5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43474455
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 63031639) is 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2nncn2C2CC2)C1.
What is the InChIKey of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MEEKEJQSGSRKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10(15-4-3-8(5-15)11(18)19)6-20-12-14-13-7-16(12)9-1-2-9/h7-9H,1-6H2,(H,18,19).
What are the key properties of 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).