2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C28H30F3N5O3 — CID 174201796

IUPAC2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCn1c(-c2ccc(C3=CCNCC3)cc2)nnc1-c1ccc(C2=CCNCC2)cc1
InChIInChI=1S/C26H29N5O.C2HF3O2/c32-18-17-31-25(23-5-1-19(2-6-23)21-9-13-27-14-10-21)29-30-26(31)24-7-3-20(4-8-24)22-11-15-28-16-12-22;3-2(4,5)1(6)7/h1-9,11,27-28,32H,10,12-18H2;(H,6,7)
InChIKeyBIEPUVYOURQYGU-UHFFFAOYSA-N
MW541.57 g/mol
LogP3.99
Rot. Bonds6

About 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 174201796) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID174201796
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCn1c(-c2ccc(C3=CCNCC3)cc2)nnc1-c1ccc(C2=CCNCC2)cc1
InChIInChI=1S/C26H29N5O.C2HF3O2/c32-18-17-31-25(23-5-1-19(2-6-23)21-9-13-27-14-10-21)29-30-26(31)24-7-3-20(4-8-24)22-11-15-28-16-12-22;3-2(4,5)1(6)7/h1-9,11,27-28,32H,10,12-18H2;(H,6,7)
InChIKeyBIEPUVYOURQYGU-UHFFFAOYSA-N
XLogP3.99
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid
CID 175843365
1,2,3,6-tetrahydropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 22482741
2-[3-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
CID 175079142
4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 174204244
2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 170993017
N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769591
5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 175187387
N-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769556
tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171882
N-(1H-indol-5-yl)-1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 175991430
4-[4-(1-methyltriazol-4-yl)phenyl]-1,2,3,6-tetrahydropyridine
CID 122588789
4-[4-[(4-fluorophenyl)methyl]phenyl]-1,2,3,6-tetrahydropyridine
CID 22599972

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 174201796) is 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCn1c(-c2ccc(C3=CCNCC3)cc2)nnc1-c1ccc(C2=CCNCC2)cc1.
What is the InChIKey of 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is BIEPUVYOURQYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O.C2HF3O2/c32-18-17-31-25(23-5-1-19(2-6-23)21-9-13-27-14-10-21)29-30-26(31)24-7-3-20(4-8-24)22-11-15-28-16-12-22;3-2(4,5)1(6)7/h1-9,11,27-28,32H,10,12-18H2;(H,6,7).
What are the key properties of 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 541.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174201796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).