2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one

C7H5ClN4O — CID 1476930

IUPAC2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2cccc(Cl)n2)[nH]1
InChIInChI=1S/C7H5ClN4O/c8-5-2-1-3-6(10-5)12-4-9-7(13)11-12/h1-4H,(H,11,13)
InChIKeyUXHMOISHVNOJII-UHFFFAOYSA-N
MW196.60 g/mol
LogP0.61
Rot. Bonds1

About 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one

2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 1476930) has the molecular formula C7H5ClN4O and a molecular weight of 196.60 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID1476930
Molecular FormulaC7H5ClN4O
Molecular Weight196.60 g/mol
Exact Mass196.02
IUPAC Name2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2cccc(Cl)n2)[nH]1
InChIInChI=1S/C7H5ClN4O/c8-5-2-1-3-6(10-5)12-4-9-7(13)11-12/h1-4H,(H,11,13)
InChIKeyUXHMOISHVNOJII-UHFFFAOYSA-N
XLogP0.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.60
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one (CID 1476930) is 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one is O=c1ncn(-c2cccc(Cl)n2)[nH]1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UXHMOISHVNOJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O/c8-5-2-1-3-6(10-5)12-4-9-7(13)11-12/h1-4H,(H,11,13).
What are the key properties of 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one?
2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 196.60 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 1476930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).