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

C13H20N4O3S — CID 63721366

IUPAC4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CSc2nncn2C(C)C)CC1C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-8(2)17-7-14-15-13(17)21-6-11(18)16-4-9(3)10(5-16)12(19)20/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyBIKRAWDHMUDMQM-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.13
Rot. Bonds5

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

4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63721366) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63721366
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CSc2nncn2C(C)C)CC1C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-8(2)17-7-14-15-13(17)21-6-11(18)16-4-9(3)10(5-16)12(19)20/h7-10H,4-6H2,1-3H3,(H,19,20)
InChIKeyBIKRAWDHMUDMQM-UHFFFAOYSA-N
XLogP1.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 60732263
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CID 60830906
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 63721366) is 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)CSc2nncn2C(C)C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BIKRAWDHMUDMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(2)17-7-14-15-13(17)21-6-11(18)16-4-9(3)10(5-16)12(19)20/h7-10H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).