N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine

C25H29F4N7O — CID 91022492

IUPACN-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine
SMILESC=C(C(F)=CC(=CC)NC1=NCN(CCCCCc2ccc(OC(F)(F)F)cc2)C=N1)n1ncnc1C
InChIInChI=1S/C25H29F4N7O/c1-4-21(14-23(26)18(2)36-19(3)30-15-33-36)34-24-31-16-35(17-32-24)13-7-5-6-8-20-9-11-22(12-10-20)37-25(27,28)29/h4,9-12,14-16H,2,5-8,13,17H2,1,3H3,(H,32,34)
InChIKeyXJKIAHMTOVUMFO-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.37
Rot. Bonds11

About N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine

N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine (PubChem CID 91022492) has the molecular formula C25H29F4N7O and a molecular weight of 519.55 g/mol. Its IUPAC name is N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine.

Molecular Properties

Compound NameN-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine
PubChem CID91022492
Molecular FormulaC25H29F4N7O
Molecular Weight519.55 g/mol
Exact Mass519.24
IUPAC NameN-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine
SMILESC=C(C(F)=CC(=CC)NC1=NCN(CCCCCc2ccc(OC(F)(F)F)cc2)C=N1)n1ncnc1C
InChIInChI=1S/C25H29F4N7O/c1-4-21(14-23(26)18(2)36-19(3)30-15-33-36)34-24-31-16-35(17-32-24)13-7-5-6-8-20-9-11-22(12-10-20)37-25(27,28)29/h4,9-12,14-16H,2,5-8,13,17H2,1,3H3,(H,32,34)
InChIKeyXJKIAHMTOVUMFO-UHFFFAOYSA-N
XLogP5.37
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[5-methyl-2-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl ether
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(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97233061
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 119048959
7-(4-Methoxyphenyl)-5-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135468434
2-(2-Methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine
CID 59459540
[1-[[4-(Trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 62950148
2-Ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 68593314
5-(2-Ethylbutyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazole
CID 68593958
1-[1-[3-[2-(Trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine
CID 71054420
5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole
CID 88683337
2-[(Z)-2-methyl-3-methylidene-1-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pent-1-enyl]-1,2,4-triazol-3-amine
CID 89166844

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine?
The IUPAC name of N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine (CID 91022492) is N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine.
What is the SMILES notation for N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine?
The canonical SMILES for N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine is C=C(C(F)=CC(=CC)NC1=NCN(CCCCCc2ccc(OC(F)(F)F)cc2)C=N1)n1ncnc1C.
What is the InChIKey of N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine?
The InChIKey is XJKIAHMTOVUMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N7O/c1-4-21(14-23(26)18(2)36-19(3)30-15-33-36)34-24-31-16-35(17-32-24)13-7-5-6-8-20-9-11-22(12-10-20)37-25(27,28)29/h4,9-12,14-16H,2,5-8,13,17H2,1,3H3,(H,32,34).
What are the key properties of N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine?
N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine has a molecular weight of 519.55 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine is sourced from PubChem (CID 91022492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).