N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide

C15H18ClN5O2S — CID 143028151

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide
SMILESCC(C)(C)c1[nH]n2nc(-c3cccc(NS(C)(=O)=O)c3)nc2c1Cl
InChIInChI=1S/C15H18ClN5O2S/c1-15(2,3)12-11(16)14-17-13(19-21(14)18-12)9-6-5-7-10(8-9)20-24(4,22)23/h5-8,18,20H,1-4H3
InChIKeyLYZQBOUJQAUMLP-UHFFFAOYSA-N
MW367.86 g/mol
LogP3.05
Rot. Bonds3

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide (PubChem CID 143028151) has the molecular formula C15H18ClN5O2S and a molecular weight of 367.86 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide
PubChem CID143028151
Molecular FormulaC15H18ClN5O2S
Molecular Weight367.86 g/mol
Exact Mass367.09
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide
SMILESCC(C)(C)c1[nH]n2nc(-c3cccc(NS(C)(=O)=O)c3)nc2c1Cl
InChIInChI=1S/C15H18ClN5O2S/c1-15(2,3)12-11(16)14-17-13(19-21(14)18-12)9-6-5-7-10(8-9)20-24(4,22)23/h5-8,18,20H,1-4H3
InChIKeyLYZQBOUJQAUMLP-UHFFFAOYSA-N
XLogP3.05
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide (CID 143028151) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide is CC(C)(C)c1[nH]n2nc(-c3cccc(NS(C)(=O)=O)c3)nc2c1Cl.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide?
The InChIKey is LYZQBOUJQAUMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2S/c1-15(2,3)12-11(16)14-17-13(19-21(14)18-12)9-6-5-7-10(8-9)20-24(4,22)23/h5-8,18,20H,1-4H3.
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide has a molecular weight of 367.86 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 143028151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).