(4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C18H16BrF3N4O2 — CID 27030357

IUPAC(4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N4O2/c1-10-14(7-8-15(27)28-9-12-3-5-13(19)6-4-12)11(2)26-17(23-10)24-16(25-26)18(20,21)22/h3-6H,7-9H2,1-2H3
InChIKeyRFHBSNAJSZKFDW-UHFFFAOYSA-N
MW457.25 g/mol
LogP4.20
Rot. Bonds5

About (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

(4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 27030357) has the molecular formula C18H16BrF3N4O2 and a molecular weight of 457.25 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID27030357
Molecular FormulaC18H16BrF3N4O2
Molecular Weight457.25 g/mol
Exact Mass456.04
IUPAC Name(4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C18H16BrF3N4O2/c1-10-14(7-8-15(27)28-9-12-3-5-13(19)6-4-12)11(2)26-17(23-10)24-16(25-26)18(20,21)22/h3-6H,7-9H2,1-2H3
InChIKeyRFHBSNAJSZKFDW-UHFFFAOYSA-N
XLogP4.20
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 27030357) is (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is RFHBSNAJSZKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N4O2/c1-10-14(7-8-15(27)28-9-12-3-5-13(19)6-4-12)11(2)26-17(23-10)24-16(25-26)18(20,21)22/h3-6H,7-9H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
(4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 457.25 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 27030357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).