4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

C14H10F3N5O — CID 4084264

IUPAC4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIInChI=1S/C14H10F3N5O/c1-23-10-4-2-9(3-5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3
InChIKeyKIIXTPQSPKGAJF-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.75
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 4084264) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID4084264
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1
InChIInChI=1S/C14H10F3N5O/c1-23-10-4-2-9(3-5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3
InChIKeyKIIXTPQSPKGAJF-UHFFFAOYSA-N
XLogP2.75
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4,6-Di-tert-butylpyrimidin-2-yl)-3-(4-trifluoromethoxyphenyl)-5,6,7,8-tetrahydro(1,2,4)triazolo(4,3-a)pyrazine
CID 91884614
6-(4-Methoxyphenyl)pyrimidine-2,4-diamine
CID 2808121
2-[4-(Trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 2812032
7-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 4773323
2-(4-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 754731
7-(4-Phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476968
7-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 1480420
4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 12293992
2-Fluoro-4-[6-methyl-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl methyl ether
CID 1472930
(4,6-Dimethyl-pyrimidin-2-yl)-(4-methoxy-benzyl)-cyanamide
CID 3152233
3-Fluoropropyl 4-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl ether
CID 3692931
3-Fluoropropyl 4-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylphenyl ether
CID 3725345

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 4084264) is 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is KIIXTPQSPKGAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c1-23-10-4-2-9(3-5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 321.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 4084264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).