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

C7H9ClN4O — CID 168509743

IUPAC4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ncn[nH]1
InChIInChI=1S/C7H9ClN4O/c8-2-5-1-6(13)12(3-5)7-9-4-10-11-7/h4-5H,1-3H2,(H,9,10,11)
InChIKeyANZQSTVBWLUQCP-UHFFFAOYSA-N
MW200.63 g/mol
LogP0.40
Rot. Bonds2

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

4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168509743) has the molecular formula C7H9ClN4O and a molecular weight of 200.63 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168509743
Molecular FormulaC7H9ClN4O
Molecular Weight200.63 g/mol
Exact Mass200.05
IUPAC Name4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ncn[nH]1
InChIInChI=1S/C7H9ClN4O/c8-2-5-1-6(13)12(3-5)7-9-4-10-11-7/h4-5H,1-3H2,(H,9,10,11)
InChIKeyANZQSTVBWLUQCP-UHFFFAOYSA-N
XLogP0.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168509743) is 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ncn[nH]1.
What is the InChIKey of 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is ANZQSTVBWLUQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O/c8-2-5-1-6(13)12(3-5)7-9-4-10-11-7/h4-5H,1-3H2,(H,9,10,11).
What are the key properties of 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 200.63 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168509743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).