methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate

C15H14ClN4O3+ — CID 153404243

IUPACmethyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)[nH][n+]2c(Cc3ccc(Cl)nc3)cccc12
InChIInChI=1S/C15H13ClN4O3/c1-23-14(21)9-19-13-4-2-3-11(20(13)18-15(19)22)7-10-5-6-12(16)17-8-10/h2-6,8H,7,9H2,1H3/p+1
InChIKeyGZFHCDDGKZYAAI-UHFFFAOYSA-O
MW333.76 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate

methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate (PubChem CID 153404243) has the molecular formula C15H14ClN4O3+ and a molecular weight of 333.76 g/mol. Its IUPAC name is methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate
PubChem CID153404243
Molecular FormulaC15H14ClN4O3+
Molecular Weight333.76 g/mol
Exact Mass333.07
IUPAC Namemethyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)[nH][n+]2c(Cc3ccc(Cl)nc3)cccc12
InChIInChI=1S/C15H13ClN4O3/c1-23-14(21)9-19-13-4-2-3-11(20(13)18-15(19)22)7-10-5-6-12(16)17-8-10/h2-6,8H,7,9H2,1H3/p+1
InChIKeyGZFHCDDGKZYAAI-UHFFFAOYSA-O
XLogP0.73
TPSA81.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate (CID 153404243) is methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate is COC(=O)Cn1c(=O)[nH][n+]2c(Cc3ccc(Cl)nc3)cccc12.
What is the InChIKey of methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate?
The InChIKey is GZFHCDDGKZYAAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13ClN4O3/c1-23-14(21)9-19-13-4-2-3-11(20(13)18-15(19)22)7-10-5-6-12(16)17-8-10/h2-6,8H,7,9H2,1H3/p+1.
What are the key properties of methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate?
methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate has a molecular weight of 333.76 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(6-chloro-3-pyridinyl)methyl]-2-oxo-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-1-yl]acetate is sourced from PubChem (CID 153404243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).