7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

C23H24N6OS — CID 130378549

IUPAC7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2ccccc2CN2CCC(Oc3ccccc3)C2)c2n[nH]nc2n1
InChIInChI=1S/C23H24N6OS/c24-21-12-20(22-23(25-21)27-28-26-22)31-15-17-7-5-4-6-16(17)13-29-11-10-19(14-29)30-18-8-2-1-3-9-18/h1-9,12,19H,10-11,13-15H2,(H3,24,25,26,27,28)
InChIKeyOMMHVJIFFQAEKM-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.88
Rot. Bonds7

About 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 130378549) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID130378549
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SCc2ccccc2CN2CCC(Oc3ccccc3)C2)c2n[nH]nc2n1
InChIInChI=1S/C23H24N6OS/c24-21-12-20(22-23(25-21)27-28-26-22)31-15-17-7-5-4-6-16(17)13-29-11-10-19(14-29)30-18-8-2-1-3-9-18/h1-9,12,19H,10-11,13-15H2,(H3,24,25,26,27,28)
InChIKeyOMMHVJIFFQAEKM-UHFFFAOYSA-N
XLogP3.88
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine with MolForge

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Related Compounds

US10981879, Example 7
CID 130365231
US10981879, Example 29
CID 130365275
US10981879, Example 109
CID 130378565
US10981879, Example 110
CID 130365175
US10981879, Example 9
CID 130365213
7-[3-amino-2-[[(2R,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyliminomethyl]prop-2-enyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 173676435
N-(2-phenoxyethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081538
2-ethyl-5,7-dimethyl-3-[6-[2-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]imidazo[4,5-b]pyridine
CID 19008894
2-ethyl-5,7-dimethyl-3-[[4-[phenyl(2H-tetrazol-5-yl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22407473
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589663
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-thiophen-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589849
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59590096

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 130378549) is 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SCc2ccccc2CN2CCC(Oc3ccccc3)C2)c2n[nH]nc2n1.
What is the InChIKey of 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is OMMHVJIFFQAEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c24-21-12-20(22-23(25-21)27-28-26-22)31-15-17-7-5-4-6-16(17)13-29-11-10-19(14-29)30-18-8-2-1-3-9-18/h1-9,12,19H,10-11,13-15H2,(H3,24,25,26,27,28).
What are the key properties of 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 432.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[(3-phenoxypyrrolidin-1-yl)methyl]phenyl]methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 130378549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).