1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide

C18H15F3N4O2 — CID 142942835

IUPAC1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide
SMILESCC1=C(n2cnc(C(N)=O)n2)C=CCC=C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N4O2/c1-11-12(13-7-3-5-9-15(13)27-18(19,20)21)6-2-4-8-14(11)25-10-23-17(24-25)16(22)26/h3-10H,2H2,1H3,(H2,22,26)
InChIKeyUJDMSGNRKHQQDF-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide

1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 142942835) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide
PubChem CID142942835
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide
SMILESCC1=C(n2cnc(C(N)=O)n2)C=CCC=C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N4O2/c1-11-12(13-7-3-5-9-15(13)27-18(19,20)21)6-2-4-8-14(11)25-10-23-17(24-25)16(22)26/h3-10H,2H2,1H3,(H2,22,26)
InChIKeyUJDMSGNRKHQQDF-UHFFFAOYSA-N
XLogP3.55
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide (CID 142942835) is 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide is CC1=C(n2cnc(C(N)=O)n2)C=CCC=C1c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UJDMSGNRKHQQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-11-12(13-7-3-5-9-15(13)27-18(19,20)21)6-2-4-8-14(11)25-10-23-17(24-25)16(22)26/h3-10H,2H2,1H3,(H2,22,26).
What are the key properties of 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide?
1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 376.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[2-(trifluoromethoxy)phenyl]cyclohepta-1,3,6-trien-1-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142942835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).