4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

C13H20N4OS — CID 78836341

IUPAC4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C13H20N4OS/c1-10(18)6-9-19-13-15-14-12(16-7-2-3-8-16)17(13)11-4-5-11/h11H,2-9H2,1H3
InChIKeyODFGJAYYIXMPQE-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.28
Rot. Bonds6

About 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one

4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (PubChem CID 78836341) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
PubChem CID78836341
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
SMILESCC(=O)CCSc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C13H20N4OS/c1-10(18)6-9-19-13-15-14-12(16-7-2-3-8-16)17(13)11-4-5-11/h11H,2-9H2,1H3
InChIKeyODFGJAYYIXMPQE-UHFFFAOYSA-N
XLogP2.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one with MolForge

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Related Compounds

4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47044688
1-[5-(2-chloroprop-2-enylsulfanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 47139656
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 42200967
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42161637
(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99704502
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591507
N-(cyclohexylmethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591496
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 16619974
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 16586157
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 17437880
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
CID 43794022
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The IUPAC name of 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one (CID 78836341) is 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one.
What is the SMILES notation for 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The canonical SMILES for 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is CC(=O)CCSc1nnc(N2CCCC2)n1C1CC1.
What is the InChIKey of 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
The InChIKey is ODFGJAYYIXMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-10(18)6-9-19-13-15-14-12(16-7-2-3-8-16)17(13)11-4-5-11/h11H,2-9H2,1H3.
What are the key properties of 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one?
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one has a molecular weight of 280.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one is sourced from PubChem (CID 78836341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).