2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine

C16H14F3N5 — CID 166251392

IUPAC2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine
SMILESCc1cnc(C(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cn1
InChIInChI=1S/C16H14F3N5/c1-10-7-21-14(8-20-10)11(2)24-9-15(22-23-24)12-3-5-13(6-4-12)16(17,18)19/h3-9,11H,1-2H3
InChIKeyDUTWHGHXKLCFET-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.67
Rot. Bonds3

About 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine

2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine (PubChem CID 166251392) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine.

Molecular Properties

Compound Name2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine
PubChem CID166251392
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine
SMILESCc1cnc(C(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cn1
InChIInChI=1S/C16H14F3N5/c1-10-7-21-14(8-20-10)11(2)24-9-15(22-23-24)12-3-5-13(6-4-12)16(17,18)19/h3-9,11H,1-2H3
InChIKeyDUTWHGHXKLCFET-UHFFFAOYSA-N
XLogP3.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine?
The IUPAC name of 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine (CID 166251392) is 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine.
What is the SMILES notation for 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine?
The canonical SMILES for 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine is Cc1cnc(C(C)n2cc(-c3ccc(C(F)(F)F)cc3)nn2)cn1.
What is the InChIKey of 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine?
The InChIKey is DUTWHGHXKLCFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5/c1-10-7-21-14(8-20-10)11(2)24-9-15(22-23-24)12-3-5-13(6-4-12)16(17,18)19/h3-9,11H,1-2H3.
What are the key properties of 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine?
2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine has a molecular weight of 333.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]ethyl]pyrazine is sourced from PubChem (CID 166251392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).