4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine

C14H10F3N5 — CID 1487790

IUPAC4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(-n2cc(-c3ccccc3)nn2)n1
InChIInChI=1S/C14H10F3N5/c1-9-7-12(14(15,16)17)19-13(18-9)22-8-11(20-21-22)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyIMBWDLRQZYLUMW-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.05
Rot. Bonds2

About 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 1487790) has the molecular formula C14H10F3N5 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID1487790
Molecular FormulaC14H10F3N5
Molecular Weight305.26 g/mol
Exact Mass305.09
IUPAC Name4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(C(F)(F)F)nc(-n2cc(-c3ccccc3)nn2)n1
InChIInChI=1S/C14H10F3N5/c1-9-7-12(14(15,16)17)19-13(18-9)22-8-11(20-21-22)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyIMBWDLRQZYLUMW-UHFFFAOYSA-N
XLogP3.05
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 1487790) is 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine is Cc1cc(C(F)(F)F)nc(-n2cc(-c3ccccc3)nn2)n1.
What is the InChIKey of 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is IMBWDLRQZYLUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5/c1-9-7-12(14(15,16)17)19-13(18-9)22-8-11(20-21-22)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 305.26 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-phenyltriazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 1487790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).