2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C12H18N4O2S — CID 61410958

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nncn1C1CC1)N1CCCC1CO
InChIInChI=1S/C12H18N4O2S/c17-6-10-2-1-5-15(10)11(18)7-19-12-14-13-8-16(12)9-3-4-9/h8-10,17H,1-7H2
InChIKeyYJGSDQFQJGXKEB-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.69
Rot. Bonds5

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 61410958) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID61410958
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nncn1C1CC1)N1CCCC1CO
InChIInChI=1S/C12H18N4O2S/c17-6-10-2-1-5-15(10)11(18)7-19-12-14-13-8-16(12)9-3-4-9/h8-10,17H,1-7H2
InChIKeyYJGSDQFQJGXKEB-UHFFFAOYSA-N
XLogP0.69
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 61410958) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CSc1nncn1C1CC1)N1CCCC1CO.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YJGSDQFQJGXKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c17-6-10-2-1-5-15(10)11(18)7-19-12-14-13-8-16(12)9-3-4-9/h8-10,17H,1-7H2.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 282.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 61410958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).