(4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone

C16H12F3N5O2 — CID 3845874

IUPAC(4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cn(-c3nc(C)cc(C(F)(F)F)n3)nn2)cc1
InChIInChI=1S/C16H12F3N5O2/c1-9-7-13(16(17,18)19)21-15(20-9)24-8-12(22-23-24)14(25)10-3-5-11(26-2)6-4-10/h3-8H,1-2H3
InChIKeyGXZVYSGUSPLIMH-UHFFFAOYSA-N
MW363.30 g/mol
LogP2.62
Rot. Bonds4

About (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone

(4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone (PubChem CID 3845874) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone
PubChem CID3845874
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name(4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cn(-c3nc(C)cc(C(F)(F)F)n3)nn2)cc1
InChIInChI=1S/C16H12F3N5O2/c1-9-7-13(16(17,18)19)21-15(20-9)24-8-12(22-23-24)14(25)10-3-5-11(26-2)6-4-10/h3-8H,1-2H3
InChIKeyGXZVYSGUSPLIMH-UHFFFAOYSA-N
XLogP2.62
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone (CID 3845874) is (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone is COc1ccc(C(=O)c2cn(-c3nc(C)cc(C(F)(F)F)n3)nn2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone?
The InChIKey is GXZVYSGUSPLIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c1-9-7-13(16(17,18)19)21-15(20-9)24-8-12(22-23-24)14(25)10-3-5-11(26-2)6-4-10/h3-8H,1-2H3.
What are the key properties of (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone?
(4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone has a molecular weight of 363.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methanone is sourced from PubChem (CID 3845874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).