7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

C27H26N6O — CID 145371720

IUPAC7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNCc2ccccc2Oc2ccccc2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C27H26N6O/c28-25-17-23(26-27(30-25)32-33-31-26)22(19-9-3-1-4-10-19)15-16-29-18-20-11-7-8-14-24(20)34-21-12-5-2-6-13-21/h1-14,17,22,29H,15-16,18H2,(H3,28,30,31,32,33)
InChIKeyPNDBVVNIJUYGHI-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.04
Rot. Bonds9

About 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 145371720) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID145371720
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(C(CCNCc2ccccc2Oc2ccccc2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C27H26N6O/c28-25-17-23(26-27(30-25)32-33-31-26)22(19-9-3-1-4-10-19)15-16-29-18-20-11-7-8-14-24(20)34-21-12-5-2-6-13-21/h1-14,17,22,29H,15-16,18H2,(H3,28,30,31,32,33)
InChIKeyPNDBVVNIJUYGHI-UHFFFAOYSA-N
XLogP5.04
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

N-(Piperidin-4-Ylmethyl)-3-[3-(Trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-B]pyridin-5-Amine
CID 53372541
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine
CID 11754146
7-phenylmethoxy-2H-triazolo[4,5-b]pyridin-5-amine
CID 6415548
1-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-5-amine
CID 42602632
7-((2-Fluorobenzyl)oxy)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 126648996
7-[[3-(3-fluorophenyl)-2-methylphenyl]methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126649069
7-[[1-[[3-(2,3-dihydro-1H-isoindol-4-yloxy)phenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126649682
7-[[3-(3-fluorophenyl)phenyl]methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126678812
7-[[3-(2-fluorophenyl)phenyl]methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126678929
US10577383, Example 3
CID 138712502
US10577383, Example 1
CID 138712506

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 145371720) is 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(C(CCNCc2ccccc2Oc2ccccc2)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is PNDBVVNIJUYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c28-25-17-23(26-27(30-25)32-33-31-26)22(19-9-3-1-4-10-19)15-16-29-18-20-11-7-8-14-24(20)34-21-12-5-2-6-13-21/h1-14,17,22,29H,15-16,18H2,(H3,28,30,31,32,33).
What are the key properties of 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 450.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2-phenoxyphenyl)methylamino]-1-phenylpropyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 145371720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).