2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine

C15H14F3N5 — CID 142231954

IUPAC2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine
SMILESCC1=CC(C)(C(F)(F)F)CC(n2nnc(-c3ccccn3)n2)=C1
InChIInChI=1S/C15H14F3N5/c1-10-7-11(9-14(2,8-10)15(16,17)18)23-21-13(20-22-23)12-5-3-4-6-19-12/h3-8H,9H2,1-2H3
InChIKeyQHQZSYYVQYWDNZ-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.49
Rot. Bonds2

About 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine

2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine (PubChem CID 142231954) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine
PubChem CID142231954
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine
SMILESCC1=CC(C)(C(F)(F)F)CC(n2nnc(-c3ccccn3)n2)=C1
InChIInChI=1S/C15H14F3N5/c1-10-7-11(9-14(2,8-10)15(16,17)18)23-21-13(20-22-23)12-5-3-4-6-19-12/h3-8H,9H2,1-2H3
InChIKeyQHQZSYYVQYWDNZ-UHFFFAOYSA-N
XLogP3.49
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine?
The IUPAC name of 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine (CID 142231954) is 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine.
What is the SMILES notation for 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine?
The canonical SMILES for 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine is CC1=CC(C)(C(F)(F)F)CC(n2nnc(-c3ccccn3)n2)=C1.
What is the InChIKey of 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine?
The InChIKey is QHQZSYYVQYWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5/c1-10-7-11(9-14(2,8-10)15(16,17)18)23-21-13(20-22-23)12-5-3-4-6-19-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine?
2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine has a molecular weight of 321.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]tetrazol-5-yl]pyridine is sourced from PubChem (CID 142231954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).