8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C25H27N5O3S — CID 67479013

IUPAC8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1
InChIInChI=1S/C25H27N5O3S/c1-34(31,32)22-7-4-6-19(18-22)23-8-5-15-30-24(23)27-25(28-30)26-20-9-11-21(12-10-20)33-17-16-29-13-2-3-14-29/h4-12,15,18H,2-3,13-14,16-17H2,1H3,(H,26,28)
InChIKeyDDCWXVYSPVWVJA-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.02
Rot. Bonds8

About 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 67479013) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID67479013
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1
InChIInChI=1S/C25H27N5O3S/c1-34(31,32)22-7-4-6-19(18-22)23-8-5-15-30-24(23)27-25(28-30)26-20-9-11-21(12-10-20)33-17-16-29-13-2-3-14-29/h4-12,15,18H,2-3,13-14,16-17H2,1H3,(H,26,28)
InChIKeyDDCWXVYSPVWVJA-UHFFFAOYSA-N
XLogP4.02
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 67479013) is 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1.
What is the InChIKey of 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is DDCWXVYSPVWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-34(31,32)22-7-4-6-19(18-22)23-8-5-15-30-24(23)27-25(28-30)26-20-9-11-21(12-10-20)33-17-16-29-13-2-3-14-29/h4-12,15,18H,2-3,13-14,16-17H2,1H3,(H,26,28).
What are the key properties of 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 477.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylsulfonylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 67479013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).