2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol

C20H18FN4O+ — CID 143953624

IUPAC2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol
SMILESOC(Cc1cccc2nc(Nc3ccc(F)cc3)[nH][n+]12)c1ccccc1
InChIInChI=1S/C20H17FN4O/c21-15-9-11-16(12-10-15)22-20-23-19-8-4-7-17(25(19)24-20)13-18(26)14-5-2-1-3-6-14/h1-12,18,26H,13H2,(H,22,24)/p+1
InChIKeyGCWRXJHRMSKGQZ-UHFFFAOYSA-O
MW349.39 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol

2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol (PubChem CID 143953624) has the molecular formula C20H18FN4O+ and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol
PubChem CID143953624
Molecular FormulaC20H18FN4O+
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol
SMILESOC(Cc1cccc2nc(Nc3ccc(F)cc3)[nH][n+]12)c1ccccc1
InChIInChI=1S/C20H17FN4O/c21-15-9-11-16(12-10-15)22-20-23-19-8-4-7-17(25(19)24-20)13-18(26)14-5-2-1-3-6-14/h1-12,18,26H,13H2,(H,22,24)/p+1
InChIKeyGCWRXJHRMSKGQZ-UHFFFAOYSA-O
XLogP3.31
TPSA65.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol with MolForge

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Related Compounds

(S)-(4-Fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol
CID 56833308
Ac-430
CID 46892373
(R)-(4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol
CID 56833309
CID 60026675
CID 60026675
US11168089, Ex. No. 14
CID 151510494
US11168089, Ex. No. 15
CID 152152200
[4-[6-[(3-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanol
CID 122179543
[4-[6-[(4-Fluorophenyl) methylamino] imidazo[1,2-b]pyridazin-3-yl]phenyl] methanol
CID 58857808
US11161850, Example 126
CID 146307143
US11161850, Example 94
CID 146320943
US11168089, Ex. No. 13
CID 147584695
1-[3-[[3-[(4-Fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol
CID 3231409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol?
The IUPAC name of 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol (CID 143953624) is 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol?
The canonical SMILES for 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol is OC(Cc1cccc2nc(Nc3ccc(F)cc3)[nH][n+]12)c1ccccc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol?
The InChIKey is GCWRXJHRMSKGQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17FN4O/c21-15-9-11-16(12-10-15)22-20-23-19-8-4-7-17(25(19)24-20)13-18(26)14-5-2-1-3-6-14/h1-12,18,26H,13H2,(H,22,24)/p+1.
What are the key properties of 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol?
2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol has a molecular weight of 349.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol is sourced from PubChem (CID 143953624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).