ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate

C12H13ClN4O2 — CID 59525782

IUPACethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(Cl)nc2C)nn1
InChIInChI=1S/C12H13ClN4O2/c1-3-19-12(18)7-17-6-10(15-16-17)9-4-5-11(13)14-8(9)2/h4-6H,3,7H2,1-2H3
InChIKeyQOBIZFQNABEONJ-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate

ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate (PubChem CID 59525782) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate
PubChem CID59525782
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nameethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccc(Cl)nc2C)nn1
InChIInChI=1S/C12H13ClN4O2/c1-3-19-12(18)7-17-6-10(15-16-17)9-4-5-11(13)14-8(9)2/h4-6H,3,7H2,1-2H3
InChIKeyQOBIZFQNABEONJ-UHFFFAOYSA-N
XLogP1.87
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate (CID 59525782) is ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccc(Cl)nc2C)nn1.
What is the InChIKey of ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate?
The InChIKey is QOBIZFQNABEONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-19-12(18)7-17-6-10(15-16-17)9-4-5-11(13)14-8(9)2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate?
ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate has a molecular weight of 280.72 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-chloro-2-methyl-3-pyridinyl)triazol-1-yl]acetate is sourced from PubChem (CID 59525782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).