methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate

C18H13FN4O2 — CID 67498085

IUPACmethyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2c(-c3ccc(F)cc3)nnn2C)nc1
InChIInChI=1S/C18H13FN4O2/c1-23-16(17(21-22-23)12-3-6-14(19)7-4-12)10-9-15-8-5-13(11-20-15)18(24)25-2/h3-8,11H,1-2H3
InChIKeyDORMBFTWNKCUOZ-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.20
Rot. Bonds2

About methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate

methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate (PubChem CID 67498085) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate
PubChem CID67498085
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Namemethyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C#Cc2c(-c3ccc(F)cc3)nnn2C)nc1
InChIInChI=1S/C18H13FN4O2/c1-23-16(17(21-22-23)12-3-6-14(19)7-4-12)10-9-15-8-5-13(11-20-15)18(24)25-2/h3-8,11H,1-2H3
InChIKeyDORMBFTWNKCUOZ-UHFFFAOYSA-N
XLogP2.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate (CID 67498085) is methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate is COC(=O)c1ccc(C#Cc2c(-c3ccc(F)cc3)nnn2C)nc1.
What is the InChIKey of methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate?
The InChIKey is DORMBFTWNKCUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-23-16(17(21-22-23)12-3-6-14(19)7-4-12)10-9-15-8-5-13(11-20-15)18(24)25-2/h3-8,11H,1-2H3.
What are the key properties of methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate?
methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 67498085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).