(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C9H15N5OS — CID 7704585

IUPAC(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](Sc1n[nH]c(N)n1)C(=O)N1CCCC1
InChIInChI=1S/C9H15N5OS/c1-6(7(15)14-4-2-3-5-14)16-9-11-8(10)12-13-9/h6H,2-5H2,1H3,(H3,10,11,12,13)/t6-/m1/s1
InChIKeyIBZDLGZIMRHVAE-ZCFIWIBFSA-N
MW241.32 g/mol
LogP0.49
Rot. Bonds3

About (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7704585) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7704585
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](Sc1n[nH]c(N)n1)C(=O)N1CCCC1
InChIInChI=1S/C9H15N5OS/c1-6(7(15)14-4-2-3-5-14)16-9-11-8(10)12-13-9/h6H,2-5H2,1H3,(H3,10,11,12,13)/t6-/m1/s1
InChIKeyIBZDLGZIMRHVAE-ZCFIWIBFSA-N
XLogP0.49
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 7704585) is (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is C[C@@H](Sc1n[nH]c(N)n1)C(=O)N1CCCC1.
What is the InChIKey of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is IBZDLGZIMRHVAE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-6(7(15)14-4-2-3-5-14)16-9-11-8(10)12-13-9/h6H,2-5H2,1H3,(H3,10,11,12,13)/t6-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 241.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7704585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).