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

C12H20N4OS — CID 17490675

IUPAC2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1n[nH]c(C(C)C)n1)C(=O)N1CCCC1
InChIInChI=1S/C12H20N4OS/c1-8(2)10-13-12(15-14-10)18-9(3)11(17)16-6-4-5-7-16/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyHRGWUSGTOHPEQE-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.03
Rot. Bonds4

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

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 17490675) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID17490675
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Sc1n[nH]c(C(C)C)n1)C(=O)N1CCCC1
InChIInChI=1S/C12H20N4OS/c1-8(2)10-13-12(15-14-10)18-9(3)11(17)16-6-4-5-7-16/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyHRGWUSGTOHPEQE-UHFFFAOYSA-N
XLogP2.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 17490675) is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is CC(Sc1n[nH]c(C(C)C)n1)C(=O)N1CCCC1.
What is the InChIKey of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HRGWUSGTOHPEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-8(2)10-13-12(15-14-10)18-9(3)11(17)16-6-4-5-7-16/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 268.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 17490675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).