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

C46H37N5O — CID 130451171

IUPAC3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H37N5O/c52-33-19-20-35-34-42(48-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)47-44-43(35)49-50-51(44)46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,49-50,52H,33H2,(H,47,48)
InChIKeyUKTPSVDBSNVGOL-UHFFFAOYSA-N
MW675.84 g/mol
LogP8.47
Rot. Bonds9

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

3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol (PubChem CID 130451171) has the molecular formula C46H37N5O and a molecular weight of 675.84 g/mol. Its IUPAC name is 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
PubChem CID130451171
Molecular FormulaC46H37N5O
Molecular Weight675.84 g/mol
Exact Mass675.30
IUPAC Name3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H37N5O/c52-33-19-20-35-34-42(48-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)47-44-43(35)49-50-51(44)46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,49-50,52H,33H2,(H,47,48)
InChIKeyUKTPSVDBSNVGOL-UHFFFAOYSA-N
XLogP8.47
TPSA72.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol (CID 130451171) is 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol is OCC#Cc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1NNN2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol?
The InChIKey is UKTPSVDBSNVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N5O/c52-33-19-20-35-34-42(48-45(36-21-7-1-8-22-36,37-23-9-2-10-24-37)38-25-11-3-12-26-38)47-44-43(35)49-50-51(44)46(39-27-13-4-14-28-39,40-29-15-5-16-30-40)41-31-17-6-18-32-41/h1-18,21-32,34,49-50,52H,33H2,(H,47,48).
What are the key properties of 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol?
3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol has a molecular weight of 675.84 g/mol, XLogP of 8.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol is sourced from PubChem (CID 130451171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).