1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid

C24H19F2N7O2 — CID 155026167

IUPAC1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid
SMILESFc1cccc(Cn2cncn2)c1.O=C(O)c1ccnc(-c2ncnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C15H11FN4O2.C9H8FN3/c16-12-3-1-2-10(6-12)8-20-14(18-9-19-20)13-7-11(15(21)22)4-5-17-13;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-7,9H,8H2,(H,21,22);1-4,6-7H,5H2
InChIKeyIFOXTMZUMLRSLM-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.69
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid

1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid (PubChem CID 155026167) has the molecular formula C24H19F2N7O2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid
PubChem CID155026167
Molecular FormulaC24H19F2N7O2
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid
SMILESFc1cccc(Cn2cncn2)c1.O=C(O)c1ccnc(-c2ncnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C15H11FN4O2.C9H8FN3/c16-12-3-1-2-10(6-12)8-20-14(18-9-19-20)13-7-11(15(21)22)4-5-17-13;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-7,9H,8H2,(H,21,22);1-4,6-7H,5H2
InChIKeyIFOXTMZUMLRSLM-UHFFFAOYSA-N
XLogP3.69
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid (CID 155026167) is 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid is Fc1cccc(Cn2cncn2)c1.O=C(O)c1ccnc(-c2ncnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid?
The InChIKey is IFOXTMZUMLRSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2.C9H8FN3/c16-12-3-1-2-10(6-12)8-20-14(18-9-19-20)13-7-11(15(21)22)4-5-17-13;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-7,9H,8H2,(H,21,22);1-4,6-7H,5H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid?
1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid has a molecular weight of 475.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2,4-triazole;2-[2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 155026167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).