3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol

C52H45N5O — CID 130451135

IUPAC3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol
SMILESOCCC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,55-56,58H,36-37H2,(H,53,54)
InChIKeyDTTOXJGOKNPTKE-UHFFFAOYSA-N
MW755.97 g/mol
LogP10.64
Rot. Bonds13

About 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol

3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol (PubChem CID 130451135) has the molecular formula C52H45N5O and a molecular weight of 755.97 g/mol. Its IUPAC name is 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol
PubChem CID130451135
Molecular FormulaC52H45N5O
Molecular Weight755.97 g/mol
Exact Mass755.36
IUPAC Name3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol
SMILESOCCC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,55-56,58H,36-37H2,(H,53,54)
InChIKeyDTTOXJGOKNPTKE-UHFFFAOYSA-N
XLogP10.64
TPSA72.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methanol
CID 126676408
7-bromo-N,3-ditrityl-1,2-dihydrotriazolo[4,5-b]pyridin-5-amine
CID 126679419
3-Phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130431777
7-[1-phenyl-3-(4-phenylcyclohexyl)oxypropyl]-N,3-ditrityltriazolo[4,5-b]pyridin-5-amine
CID 130431897
4-Phenyl-4-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]butan-1-ol
CID 130431985
1-Phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130431992
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130435797
(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
CID 130435919
(Z)-3-iodo-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-en-1-ol
CID 130435922
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130450719

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol?
The IUPAC name of 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol (CID 130451135) is 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol.
What is the SMILES notation for 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol?
The canonical SMILES for 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol is OCCC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol?
The InChIKey is DTTOXJGOKNPTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N5O/c58-37-36-46(39-22-8-1-9-23-39)47-38-48(54-51(40-24-10-2-11-25-40,41-26-12-3-13-27-41)42-28-14-4-15-29-42)53-50-49(47)55-56-57(50)52(43-30-16-5-17-31-43,44-32-18-6-19-33-44)45-34-20-7-21-35-45/h1-35,38,46,55-56,58H,36-37H2,(H,53,54).
What are the key properties of 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol?
3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol has a molecular weight of 755.97 g/mol, XLogP of 10.64, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol is sourced from PubChem (CID 130451135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).