methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate

C17H14FN5O4 — CID 122688377

IUPACmethyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3c(C)nnn3C)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14FN5O4/c1-9-16(22(2)21-20-9)12-5-4-10(6-13(12)18)15-14(23(25)26)7-11(8-19-15)17(24)27-3/h4-8H,1-3H3
InChIKeyLAAJCFRXOCBGNF-UHFFFAOYSA-N
MW371.33 g/mol
LogP2.69
Rot. Bonds4

About methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate

methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate (PubChem CID 122688377) has the molecular formula C17H14FN5O4 and a molecular weight of 371.33 g/mol. Its IUPAC name is methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate
PubChem CID122688377
Molecular FormulaC17H14FN5O4
Molecular Weight371.33 g/mol
Exact Mass371.10
IUPAC Namemethyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(-c3c(C)nnn3C)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14FN5O4/c1-9-16(22(2)21-20-9)12-5-4-10(6-13(12)18)15-14(23(25)26)7-11(8-19-15)17(24)27-3/h4-8H,1-3H3
InChIKeyLAAJCFRXOCBGNF-UHFFFAOYSA-N
XLogP2.69
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate (CID 122688377) is methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(-c3c(C)nnn3C)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is LAAJCFRXOCBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O4/c1-9-16(22(2)21-20-9)12-5-4-10(6-13(12)18)15-14(23(25)26)7-11(8-19-15)17(24)27-3/h4-8H,1-3H3.
What are the key properties of methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate?
methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 371.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(3,5-dimethyltriazol-4-yl)-3-fluorophenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 122688377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).