1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol

C14H17F3N4O — CID 155953301

IUPAC1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol
SMILESNCCC(O)CCc1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)10-1-4-12(5-2-10)21-9-11(19-20-21)3-6-13(22)7-8-18/h1-2,4-5,9,13,22H,3,6-8,18H2
InChIKeyVHONINFVJZTHDW-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.93
Rot. Bonds6

About 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol

1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol (PubChem CID 155953301) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol.

Molecular Properties

Compound Name1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol
PubChem CID155953301
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol
SMILESNCCC(O)CCc1cn(-c2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)10-1-4-12(5-2-10)21-9-11(19-20-21)3-6-13(22)7-8-18/h1-2,4-5,9,13,22H,3,6-8,18H2
InChIKeyVHONINFVJZTHDW-UHFFFAOYSA-N
XLogP1.93
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol?
The IUPAC name of 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol (CID 155953301) is 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol.
What is the SMILES notation for 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol?
The canonical SMILES for 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol is NCCC(O)CCc1cn(-c2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol?
The InChIKey is VHONINFVJZTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)10-1-4-12(5-2-10)21-9-11(19-20-21)3-6-13(22)7-8-18/h1-2,4-5,9,13,22H,3,6-8,18H2.
What are the key properties of 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol?
1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol has a molecular weight of 314.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]pentan-3-ol is sourced from PubChem (CID 155953301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).