2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

C8H10Cl2N4O — CID 9420895

IUPAC2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(Cl)nc1Cl)N1CCCC1
InChIInChI=1S/C8H10Cl2N4O/c9-7-11-8(10)14(12-7)5-6(15)13-3-1-2-4-13/h1-5H2
InChIKeyPKSOVSLZSSWUCA-UHFFFAOYSA-N
MW249.10 g/mol
LogP1.21
Rot. Bonds2

About 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 9420895) has the molecular formula C8H10Cl2N4O and a molecular weight of 249.10 g/mol. Its IUPAC name is 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID9420895
Molecular FormulaC8H10Cl2N4O
Molecular Weight249.10 g/mol
Exact Mass248.02
IUPAC Name2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(Cl)nc1Cl)N1CCCC1
InChIInChI=1S/C8H10Cl2N4O/c9-7-11-8(10)14(12-7)5-6(15)13-3-1-2-4-13/h1-5H2
InChIKeyPKSOVSLZSSWUCA-UHFFFAOYSA-N
XLogP1.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 648485
4-[2-(3,5-dichloro-1,2,4-triazol-1-yl)acetyl]piperazine-1-carbothioamide
CID 87557458
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
CID 21247232
4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 115774445
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 113340196
3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 43647185
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
1-(azepan-1-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethanone
CID 115944318
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide
CID 167866788

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 9420895) is 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is O=C(Cn1nc(Cl)nc1Cl)N1CCCC1.
What is the InChIKey of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is PKSOVSLZSSWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N4O/c9-7-11-8(10)14(12-7)5-6(15)13-3-1-2-4-13/h1-5H2.
What are the key properties of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 249.10 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9420895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).