1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol

C28H27N5O — CID 130432020

IUPAC1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol
SMILESCCCC(O)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2n[nH]nc12
InChIInChI=1S/C28H27N5O/c1-2-12-24(34)23-19-25(29-27-26(23)31-33-32-27)30-28(20-13-6-3-7-14-20,21-15-8-4-9-16-21)22-17-10-5-11-18-22/h3-11,13-19,24,34H,2,12H2,1H3,(H2,29,30,31,32,33)
InChIKeyWBYSPKJJEJDOLP-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.59
Rot. Bonds8

About 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol

1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol (PubChem CID 130432020) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol.

Molecular Properties

Compound Name1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol
PubChem CID130432020
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol
SMILESCCCC(O)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2n[nH]nc12
InChIInChI=1S/C28H27N5O/c1-2-12-24(34)23-19-25(29-27-26(23)31-33-32-27)30-28(20-13-6-3-7-14-20,21-15-8-4-9-16-21)22-17-10-5-11-18-22/h3-11,13-19,24,34H,2,12H2,1H3,(H2,29,30,31,32,33)
InChIKeyWBYSPKJJEJDOLP-UHFFFAOYSA-N
XLogP5.59
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7-[(1R)-1-phenyl-3-[[(3R,6S)-6-phenyloxan-3-yl]amino]propyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162643421
7-[(1R)-1-phenyl-3-phenylmethoxypropyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 162670874
1-[3-[[3-[(4-Fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol
CID 3231409
1-[3-[[3-[(2-Fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol
CID 3231405
US10981879, Example 46
CID 130365235
[5-[6-[4-(1-Aminocyclobutyl)phenyl]-2-methyl-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
CID 56645181
1-[3-[[3-(3-Fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]ethanol
CID 57755532
2-[2-(4-Fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-phenylethanol
CID 59276378
[4-[3-[Fluoro(phenyl)methyl]triazolo[4,5-b]pyridin-5-yl]phenyl]methanol
CID 89824334
2-[2-(4-fluoroanilino)-3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-5-yl]-1-phenylethanol
CID 143953624
1-[(4R)-4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099251
1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099252

Frequently Asked Questions

What is the IUPAC name of 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
The IUPAC name of 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol (CID 130432020) is 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol.
What is the SMILES notation for 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
The canonical SMILES for 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol is CCCC(O)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2n[nH]nc12.
What is the InChIKey of 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
The InChIKey is WBYSPKJJEJDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-2-12-24(34)23-19-25(29-27-26(23)31-33-32-27)30-28(20-13-6-3-7-14-20,21-15-8-4-9-16-21)22-17-10-5-11-18-22/h3-11,13-19,24,34H,2,12H2,1H3,(H2,29,30,31,32,33).
What are the key properties of 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol?
1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol has a molecular weight of 449.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(tritylamino)-2H-triazolo[4,5-b]pyridin-7-yl]butan-1-ol is sourced from PubChem (CID 130432020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).