ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate

C16H13ClN4O2 — CID 139226292

IUPACethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2)c1-c1ccc(Cl)nc1
InChIInChI=1S/C16H13ClN4O2/c1-2-23-16(22)14-15(11-8-9-13(17)18-10-11)21(20-19-14)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyJKTGEGWVHPRROB-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.16
Rot. Bonds4

About ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate

ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate (PubChem CID 139226292) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate
PubChem CID139226292
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Nameethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2ccccc2)c1-c1ccc(Cl)nc1
InChIInChI=1S/C16H13ClN4O2/c1-2-23-16(22)14-15(11-8-9-13(17)18-10-11)21(20-19-14)12-6-4-3-5-7-12/h3-10H,2H2,1H3
InChIKeyJKTGEGWVHPRROB-UHFFFAOYSA-N
XLogP3.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.16
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 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate?
The IUPAC name of ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate (CID 139226292) is ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2ccccc2)c1-c1ccc(Cl)nc1.
What is the InChIKey of ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate?
The InChIKey is JKTGEGWVHPRROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-2-23-16(22)14-15(11-8-9-13(17)18-10-11)21(20-19-14)12-6-4-3-5-7-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate?
ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate has a molecular weight of 328.76 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-chloro-3-pyridinyl)-1-phenyltriazole-4-carboxylate is sourced from PubChem (CID 139226292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).