4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

C14H10F3N5O — CID 3238820

IUPAC4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1
InChIInChI=1S/C14H10F3N5O/c1-23-10-4-2-3-9(5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3
InChIKeyUOJNPPIBMFRDNJ-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.75
Rot. Bonds3

About 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine

4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 3238820) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID3238820
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1
InChIInChI=1S/C14H10F3N5O/c1-23-10-4-2-3-9(5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3
InChIKeyUOJNPPIBMFRDNJ-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine (CID 3238820) is 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is UOJNPPIBMFRDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c1-23-10-4-2-3-9(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-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(3-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-(3-methoxyphenyl)-2-(1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3238820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).