4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

C13H19ClN4O — CID 168509572

IUPAC4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C13H19ClN4O/c14-7-9-6-11(19)18(8-9)13-15-12(16-17-13)10-4-2-1-3-5-10/h9-10H,1-8H2,(H,15,16,17)
InChIKeyOHQAFXKQWGWTPN-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.44
Rot. Bonds3

About 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one

4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 168509572) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID168509572
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C13H19ClN4O/c14-7-9-6-11(19)18(8-9)13-15-12(16-17-13)10-4-2-1-3-5-10/h9-10H,1-8H2,(H,15,16,17)
InChIKeyOHQAFXKQWGWTPN-UHFFFAOYSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 168701229
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168509602
4-(chloromethyl)-1-(8-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-2-one
CID 168509716
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 168506409
4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one
CID 168508054
1-(2-amino-6-chloro-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508785
4-(chloromethyl)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168509279
4-(chloromethyl)-1-(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-2-one
CID 168509714
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
1-(5-bromo-4,6-dichloropyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671847
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 168507027

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 168509572) is 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is OHQAFXKQWGWTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c14-7-9-6-11(19)18(8-9)13-15-12(16-17-13)10-4-2-1-3-5-10/h9-10H,1-8H2,(H,15,16,17).
What are the key properties of 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 282.77 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 168509572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).