2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H20N4O2S — CID 61224839

IUPAC2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1N1CCC(C)C1
InChIInChI=1S/C12H20N4O2S/c1-3-5-16-11(15-6-4-9(2)7-15)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyBVZYILPBWHBEEW-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.71
Rot. Bonds6

About 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61224839) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61224839
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCn1c(SCC(=O)O)nnc1N1CCC(C)C1
InChIInChI=1S/C12H20N4O2S/c1-3-5-16-11(15-6-4-9(2)7-15)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyBVZYILPBWHBEEW-UHFFFAOYSA-N
XLogP1.71
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61224839) is 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCn1c(SCC(=O)O)nnc1N1CCC(C)C1.
What is the InChIKey of 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BVZYILPBWHBEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-5-16-11(15-6-4-9(2)7-15)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylpyrrolidin-1-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61224839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).