N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide

C20H23ClN4O2S — CID 42633203

IUPACN-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide
SMILESCC(C)(NS(C)(=O)=O)c1cccn2c(C3(c4ccc(Cl)cc4)CCC3)nnc12
InChIInChI=1S/C20H23ClN4O2S/c1-19(2,24-28(3,26)27)16-6-4-13-25-17(16)22-23-18(25)20(11-5-12-20)14-7-9-15(21)10-8-14/h4,6-10,13,24H,5,11-12H2,1-3H3
InChIKeyGRMRBIQPTORONV-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.64
Rot. Bonds5

About N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide

N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide (PubChem CID 42633203) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide
PubChem CID42633203
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide
SMILESCC(C)(NS(C)(=O)=O)c1cccn2c(C3(c4ccc(Cl)cc4)CCC3)nnc12
InChIInChI=1S/C20H23ClN4O2S/c1-19(2,24-28(3,26)27)16-6-4-13-25-17(16)22-23-18(25)20(11-5-12-20)14-7-9-15(21)10-8-14/h4,6-10,13,24H,5,11-12H2,1-3H3
InChIKeyGRMRBIQPTORONV-UHFFFAOYSA-N
XLogP3.64
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide (CID 42633203) is N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide is CC(C)(NS(C)(=O)=O)c1cccn2c(C3(c4ccc(Cl)cc4)CCC3)nnc12.
What is the InChIKey of N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide?
The InChIKey is GRMRBIQPTORONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-19(2,24-28(3,26)27)16-6-4-13-25-17(16)22-23-18(25)20(11-5-12-20)14-7-9-15(21)10-8-14/h4,6-10,13,24H,5,11-12H2,1-3H3.
What are the key properties of N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide?
N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-(4-chlorophenyl)cyclobutyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 42633203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).