4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine

C19H19F3N4O — CID 90405182

IUPAC4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
SMILESNCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)27-17-10-8-16(9-11-17)26-13-24-18(25-26)15-6-4-14(5-7-15)3-1-2-12-23/h4-11,13H,1-3,12,23H2
InChIKeyAGJIFQBDISDGRL-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.11
Rot. Bonds7

About 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine

4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine (PubChem CID 90405182) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
PubChem CID90405182
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
SMILESNCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)27-17-10-8-16(9-11-17)26-13-24-18(25-26)15-6-4-14(5-7-15)3-1-2-12-23/h4-11,13H,1-3,12,23H2
InChIKeyAGJIFQBDISDGRL-UHFFFAOYSA-N
XLogP4.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
CID 158427589
3-[4-[1-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-N-methylpropan-1-amine
CID 170338580
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-yn-1-amine
CID 90404304
3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-ol
CID 90405525
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
O-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydroxylamine
CID 138680479
1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 118675053

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine?
The IUPAC name of 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine (CID 90405182) is 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine.
What is the SMILES notation for 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine?
The canonical SMILES for 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine is NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine?
The InChIKey is AGJIFQBDISDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c20-19(21,22)27-17-10-8-16(9-11-17)26-13-24-18(25-26)15-6-4-14(5-7-15)3-1-2-12-23/h4-11,13H,1-3,12,23H2.
What are the key properties of 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine?
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine has a molecular weight of 376.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine is sourced from PubChem (CID 90405182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).