4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine

C16H14F3N5O — CID 118277193

IUPAC4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine
SMILESCCc1ccc(-n2cc(C(F)(F)F)nn2)c(-c2cc(OC)ncn2)c1
InChIInChI=1S/C16H14F3N5O/c1-3-10-4-5-13(24-8-14(22-23-24)16(17,18)19)11(6-10)12-7-15(25-2)21-9-20-12/h4-9H,3H2,1-2H3
InChIKeyYEOOSVBLECFIPZ-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.31
Rot. Bonds4

About 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine

4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine (PubChem CID 118277193) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine.

Molecular Properties

Compound Name4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine
PubChem CID118277193
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine
SMILESCCc1ccc(-n2cc(C(F)(F)F)nn2)c(-c2cc(OC)ncn2)c1
InChIInChI=1S/C16H14F3N5O/c1-3-10-4-5-13(24-8-14(22-23-24)16(17,18)19)11(6-10)12-7-15(25-2)21-9-20-12/h4-9H,3H2,1-2H3
InChIKeyYEOOSVBLECFIPZ-UHFFFAOYSA-N
XLogP3.31
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine?
The IUPAC name of 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine (CID 118277193) is 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine.
What is the SMILES notation for 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine?
The canonical SMILES for 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine is CCc1ccc(-n2cc(C(F)(F)F)nn2)c(-c2cc(OC)ncn2)c1.
What is the InChIKey of 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine?
The InChIKey is YEOOSVBLECFIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-3-10-4-5-13(24-8-14(22-23-24)16(17,18)19)11(6-10)12-7-15(25-2)21-9-20-12/h4-9H,3H2,1-2H3.
What are the key properties of 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine?
4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine has a molecular weight of 349.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine is sourced from PubChem (CID 118277193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).