(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal

C34H29N5O — CID 130451176

IUPAC(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal
SMILESCn1nnc2c([C@H](CC=O)c3ccccc3)cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C34H29N5O/c1-39-33-32(37-38-39)30(29(22-23-40)25-14-6-2-7-15-25)24-31(35-33)36-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,23-24,29H,22H2,1H3,(H,35,36)/t29-/m1/s1
InChIKeyGAPMOBXNLCBKTO-GDLZYMKVSA-N
MW523.64 g/mol
LogP6.49
Rot. Bonds9

About (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal

(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal (PubChem CID 130451176) has the molecular formula C34H29N5O and a molecular weight of 523.64 g/mol. Its IUPAC name is (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal.

Molecular Properties

Compound Name(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal
PubChem CID130451176
Molecular FormulaC34H29N5O
Molecular Weight523.64 g/mol
Exact Mass523.24
IUPAC Name(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal
SMILESCn1nnc2c([C@H](CC=O)c3ccccc3)cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C34H29N5O/c1-39-33-32(37-38-39)30(29(22-23-40)25-14-6-2-7-15-25)24-31(35-33)36-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,23-24,29H,22H2,1H3,(H,35,36)/t29-/m1/s1
InChIKeyGAPMOBXNLCBKTO-GDLZYMKVSA-N
XLogP6.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzyl-5-phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)cyclohexanecarboxamide
CID 42629240
N-(2-Phenylpropyl)-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990203
US11059818, Example 35
CID 162533926
4-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methyl-2-phenylbutanal
CID 87185895
4-(3-(4-Fluorobenzyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-yl)benzaldehyde
CID 87228704
N-[2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexanecarboxamide
CID 67909960
2-N-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]cyclohexane-1,2-dicarboxamide
CID 67909995
4-(1-Tritylimidazo[4,5-b]pyridin-5-yl)benzaldehyde
CID 87469922
2-(6-Methyl-2-pyridinyl)-2-(3-methyltriazolo[4,5-b]pyridin-5-yl)acetaldehyde
CID 87958162
4-(5-Methyl-1-tritylimidazo[4,5-b]pyridin-6-yl)benzaldehyde
CID 90847236
4-[5-[4-(Benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one
CID 118124144
4-[3-(1,2-Dihydroquinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzaldehyde
CID 123323380

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal?
The IUPAC name of (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal (CID 130451176) is (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal.
What is the SMILES notation for (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal?
The canonical SMILES for (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal is Cn1nnc2c([C@H](CC=O)c3ccccc3)cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal?
The InChIKey is GAPMOBXNLCBKTO-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H29N5O/c1-39-33-32(37-38-39)30(29(22-23-40)25-14-6-2-7-15-25)24-31(35-33)36-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,23-24,29H,22H2,1H3,(H,35,36)/t29-/m1/s1.
What are the key properties of (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal?
(3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal has a molecular weight of 523.64 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-methyl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]-3-phenylpropanal is sourced from PubChem (CID 130451176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).