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

C16H15FN4O3 — CID 9407967

IUPAC(5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H15FN4O3/c1-9-6-10(2)21-16(18-9)19-14(20-21)15(22)24-8-11-7-12(17)4-5-13(11)23-3/h4-7H,8H2,1-3H3
InChIKeyXKZVOHXUXITCMJ-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.25
Rot. Bonds4

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

(5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9407967) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9407967
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C16H15FN4O3/c1-9-6-10(2)21-16(18-9)19-14(20-21)15(22)24-8-11-7-12(17)4-5-13(11)23-3/h4-7H,8H2,1-3H3
InChIKeyXKZVOHXUXITCMJ-UHFFFAOYSA-N
XLogP2.25
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9407967) is (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(F)cc1COC(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XKZVOHXUXITCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-9-6-10(2)21-16(18-9)19-14(20-21)15(22)24-8-11-7-12(17)4-5-13(11)23-3/h4-7H,8H2,1-3H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9407967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).