methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate

C9H7ClN4O2 — CID 21290351

IUPACmethyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(Cl)n2)nn1
InChIInChI=1S/C9H7ClN4O2/c1-16-9(15)6-5-14(13-12-6)8-4-2-3-7(10)11-8/h2-5H,1H3
InChIKeyIKRQZEAERGFDOP-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.10
Rot. Bonds2

About methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate

methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate (PubChem CID 21290351) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate
PubChem CID21290351
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Namemethyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2cccc(Cl)n2)nn1
InChIInChI=1S/C9H7ClN4O2/c1-16-9(15)6-5-14(13-12-6)8-4-2-3-7(10)11-8/h2-5H,1H3
InChIKeyIKRQZEAERGFDOP-UHFFFAOYSA-N
XLogP1.10
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.10
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 methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate (CID 21290351) is methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate is COC(=O)c1cn(-c2cccc(Cl)n2)nn1.
What is the InChIKey of methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate?
The InChIKey is IKRQZEAERGFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c1-16-9(15)6-5-14(13-12-6)8-4-2-3-7(10)11-8/h2-5H,1H3.
What are the key properties of methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate?
methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate has a molecular weight of 238.63 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloro-2-pyridinyl)triazole-4-carboxylate is sourced from PubChem (CID 21290351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).