N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C28H27N5OS — CID 59589663

IUPACN-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESc1cc(-c2ccsc2)cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C28H27N5OS/c1-2-15-32(14-1)16-17-34-25-11-9-24(10-12-25)29-28-30-27-8-4-7-26(33(27)31-28)22-6-3-5-21(19-22)23-13-18-35-20-23/h3-13,18-20H,1-2,14-17H2,(H,29,31)
InChIKeyZNVDVOYGQROSOK-UHFFFAOYSA-N
MW481.63 g/mol
LogP6.34
Rot. Bonds8

About N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59589663) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59589663
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC NameN-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESc1cc(-c2ccsc2)cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1
InChIInChI=1S/C28H27N5OS/c1-2-15-32(14-1)16-17-34-25-11-9-24(10-12-25)29-28-30-27-8-4-7-26(33(27)31-28)22-6-3-5-21(19-22)23-13-18-35-20-23/h3-13,18-20H,1-2,14-17H2,(H,29,31)
InChIKeyZNVDVOYGQROSOK-UHFFFAOYSA-N
XLogP6.34
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59589663) is N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is c1cc(-c2ccsc2)cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)c1.
What is the InChIKey of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is ZNVDVOYGQROSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-2-15-32(14-1)16-17-34-25-11-9-24(10-12-25)29-28-30-27-8-4-7-26(33(27)31-28)22-6-3-5-21(19-22)23-13-18-35-20-23/h3-13,18-20H,1-2,14-17H2,(H,29,31).
What are the key properties of N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 481.63 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(3-thiophen-3-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59589663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).