3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C14H9ClN6O2 — CID 121486678

IUPAC3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1Cc1cn(-c2cccnc2Cl)nn1
InChIInChI=1S/C14H9ClN6O2/c15-12-10(3-1-5-16-12)21-8-9(18-19-21)7-20-13-11(23-14(20)22)4-2-6-17-13/h1-6,8H,7H2
InChIKeyNPUSPNXEEHAEJS-UHFFFAOYSA-N
MW328.72 g/mol
LogP1.67
Rot. Bonds3

About 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 121486678) has the molecular formula C14H9ClN6O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID121486678
Molecular FormulaC14H9ClN6O2
Molecular Weight328.72 g/mol
Exact Mass328.05
IUPAC Name3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2cccnc2n1Cc1cn(-c2cccnc2Cl)nn1
InChIInChI=1S/C14H9ClN6O2/c15-12-10(3-1-5-16-12)21-8-9(18-19-21)7-20-13-11(23-14(20)22)4-2-6-17-13/h1-6,8H,7H2
InChIKeyNPUSPNXEEHAEJS-UHFFFAOYSA-N
XLogP1.67
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 121486678) is 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2cccnc2n1Cc1cn(-c2cccnc2Cl)nn1.
What is the InChIKey of 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is NPUSPNXEEHAEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O2/c15-12-10(3-1-5-16-12)21-8-9(18-19-21)7-20-13-11(23-14(20)22)4-2-6-17-13/h1-6,8H,7H2.
What are the key properties of 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 328.72 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chloro-3-pyridinyl)triazol-4-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 121486678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).