2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone

C11H19N5O2S — CID 166368245

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(O)C1CCN(C(=O)CSc2n[nH]c(N)n2)C1
InChIInChI=1S/C11H19N5O2S/c1-11(2,18)7-3-4-16(5-7)8(17)6-19-10-13-9(12)14-15-10/h7,18H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeySBQUQYGNYUBMLT-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.10
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 166368245) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID166368245
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(O)C1CCN(C(=O)CSc2n[nH]c(N)n2)C1
InChIInChI=1S/C11H19N5O2S/c1-11(2,18)7-3-4-16(5-7)8(17)6-19-10-13-9(12)14-15-10/h7,18H,3-6H2,1-2H3,(H3,12,13,14,15)
InChIKeySBQUQYGNYUBMLT-UHFFFAOYSA-N
XLogP0.10
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone (CID 166368245) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone is CC(C)(O)C1CCN(C(=O)CSc2n[nH]c(N)n2)C1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is SBQUQYGNYUBMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-11(2,18)7-3-4-16(5-7)8(17)6-19-10-13-9(12)14-15-10/h7,18H,3-6H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 285.37 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166368245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).