(3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H13FN4O3 — CID 2501968

IUPAC(3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1F
InChIInChI=1S/C15H13FN4O3/c1-9-5-6-17-15-18-13(19-20(9)15)14(21)23-8-10-3-4-12(22-2)11(16)7-10/h3-7H,8H2,1-2H3
InChIKeyBJQYSTWDSFFURD-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.94
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2501968) has the molecular formula C15H13FN4O3 and a molecular weight of 316.29 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2501968
Molecular FormulaC15H13FN4O3
Molecular Weight316.29 g/mol
Exact Mass316.10
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1F
InChIInChI=1S/C15H13FN4O3/c1-9-5-6-17-15-18-13(19-20(9)15)14(21)23-8-10-3-4-12(22-2)11(16)7-10/h3-7H,8H2,1-2H3
InChIKeyBJQYSTWDSFFURD-UHFFFAOYSA-N
XLogP1.94
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2501968) is (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BJQYSTWDSFFURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O3/c1-9-5-6-17-15-18-13(19-20(9)15)14(21)23-8-10-3-4-12(22-2)11(16)7-10/h3-7H,8H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 316.29 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2501968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).