2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol

C24H22FN7O2 — CID 135245973

IUPAC2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol
SMILESOCCNCc1ccc(-c2noc(C3=C(c4ccncc4)N(c4ccccc4F)NN3)n2)cc1
InChIInChI=1S/C24H22FN7O2/c25-19-3-1-2-4-20(19)32-22(17-9-11-26-12-10-17)21(29-31-32)24-28-23(30-34-24)18-7-5-16(6-8-18)15-27-13-14-33/h1-12,27,29,31,33H,13-15H2
InChIKeyUIIMOYUEPHSOEQ-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.71
Rot. Bonds8

About 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol

2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol (PubChem CID 135245973) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol
PubChem CID135245973
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol
SMILESOCCNCc1ccc(-c2noc(C3=C(c4ccncc4)N(c4ccccc4F)NN3)n2)cc1
InChIInChI=1S/C24H22FN7O2/c25-19-3-1-2-4-20(19)32-22(17-9-11-26-12-10-17)21(29-31-32)24-28-23(30-34-24)18-7-5-16(6-8-18)15-27-13-14-33/h1-12,27,29,31,33H,13-15H2
InChIKeyUIIMOYUEPHSOEQ-UHFFFAOYSA-N
XLogP2.71
TPSA111.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
CID 135245980
N-[1-[(2E,4E)-5-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]-2-methylhexa-2,4-dienyl]piperidin-4-yl]methanesulfonamide
CID 135245978
2-[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
CID 59604068
5-[3-(2-fluorophenyl)-4-(methoxymethyl)-1,2-dihydrotriazol-5-yl]-3-(1H-indazol-5-yl)-1,2,4-oxadiazole
CID 135246222
3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
CID 59604192
(Z)-2-(N-amino-2-fluoroanilino)-1-[3-[4-[(2-methoxyethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridin-4-ylethenamine
CID 135246135
3-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5-[2-(2-fluorophenyl)-3-pyridin-4-yl-1H-diazet-4-yl]-1,2,4-oxadiazole
CID 143824097
3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 59781724
[1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-3-yl]methanol
CID 59604097
5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 59604182
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
CID 86885371
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 59604210

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol (CID 135245973) is 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol is OCCNCc1ccc(-c2noc(C3=C(c4ccncc4)N(c4ccccc4F)NN3)n2)cc1.
What is the InChIKey of 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol?
The InChIKey is UIIMOYUEPHSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c25-19-3-1-2-4-20(19)32-22(17-9-11-26-12-10-17)21(29-31-32)24-28-23(30-34-24)18-7-5-16(6-8-18)15-27-13-14-33/h1-12,27,29,31,33H,13-15H2.
What are the key properties of 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol?
2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol has a molecular weight of 459.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[3-(2-fluorophenyl)-4-pyridin-4-yl-1,2-dihydrotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 135245973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).