methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

C15H12FN5O3 — CID 59461172

IUPACmethyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ncnn12
InChIInChI=1S/C15H12FN5O3/c1-24-14(23)12-6-11(20-15-18-8-19-21(12)15)13(22)17-7-9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3,(H,17,22)
InChIKeyFUWHDIHJRZBMFK-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.98
Rot. Bonds4

About methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 59461172) has the molecular formula C15H12FN5O3 and a molecular weight of 329.29 g/mol. Its IUPAC name is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID59461172
Molecular FormulaC15H12FN5O3
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Namemethyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ncnn12
InChIInChI=1S/C15H12FN5O3/c1-24-14(23)12-6-11(20-15-18-8-19-21(12)15)13(22)17-7-9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3,(H,17,22)
InChIKeyFUWHDIHJRZBMFK-UHFFFAOYSA-N
XLogP0.98
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (CID 59461172) is methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ncnn12.
What is the InChIKey of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is FUWHDIHJRZBMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O3/c1-24-14(23)12-6-11(20-15-18-8-19-21(12)15)13(22)17-7-9-2-4-10(16)5-3-9/h2-6,8H,7H2,1H3,(H,17,22).
What are the key properties of methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 329.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 59461172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).