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

C7H10ClN5O — CID 168509739

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CCl)CC2=O)n[nH]1
InChIInChI=1S/C7H10ClN5O/c8-2-4-1-5(14)13(3-4)7-10-6(9)11-12-7/h4H,1-3H2,(H3,9,10,11,12)
InChIKeyBQILXCXYGUEDRF-UHFFFAOYSA-N
MW215.64 g/mol
LogP-0.02
Rot. Bonds2

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509739) has the molecular formula C7H10ClN5O and a molecular weight of 215.64 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509739
Molecular FormulaC7H10ClN5O
Molecular Weight215.64 g/mol
Exact Mass215.06
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CCl)CC2=O)n[nH]1
InChIInChI=1S/C7H10ClN5O/c8-2-4-1-5(14)13(3-4)7-10-6(9)11-12-7/h4H,1-3H2,(H3,9,10,11,12)
InChIKeyBQILXCXYGUEDRF-UHFFFAOYSA-N
XLogP-0.02
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509739) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one is Nc1nc(N2CC(CCl)CC2=O)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is BQILXCXYGUEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN5O/c8-2-4-1-5(14)13(3-4)7-10-6(9)11-12-7/h4H,1-3H2,(H3,9,10,11,12).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 215.64 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).