N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide

C27H42ClN5O2S — CID 20789905

IUPACN-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C)[nH]n3n2)c1
InChIInChI=1S/C27H42ClN5O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36(34,35)32-24-19-17-18-23(21-24)26-29-27-25(28)22(2)30-33(27)31-26/h17-19,21,30,32H,3-16,20H2,1-2H3
InChIKeyFPOLCQZDGOFZKQ-UHFFFAOYSA-N
MW536.19 g/mol
LogP7.91
Rot. Bonds18

About N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide

N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide (PubChem CID 20789905) has the molecular formula C27H42ClN5O2S and a molecular weight of 536.19 g/mol. Its IUPAC name is N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide
PubChem CID20789905
Molecular FormulaC27H42ClN5O2S
Molecular Weight536.19 g/mol
Exact Mass535.27
IUPAC NameN-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C)[nH]n3n2)c1
InChIInChI=1S/C27H42ClN5O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36(34,35)32-24-19-17-18-23(21-24)26-29-27-25(28)22(2)30-33(27)31-26/h17-19,21,30,32H,3-16,20H2,1-2H3
InChIKeyFPOLCQZDGOFZKQ-UHFFFAOYSA-N
XLogP7.91
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.19
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide?
The IUPAC name of N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide (CID 20789905) is N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide.
What is the SMILES notation for N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide?
The canonical SMILES for N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide is CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C)[nH]n3n2)c1.
What is the InChIKey of N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide?
The InChIKey is FPOLCQZDGOFZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN5O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36(34,35)32-24-19-17-18-23(21-24)26-29-27-25(28)22(2)30-33(27)31-26/h17-19,21,30,32H,3-16,20H2,1-2H3.
What are the key properties of N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide?
N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide has a molecular weight of 536.19 g/mol, XLogP of 7.91, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]hexadecane-1-sulfonamide is sourced from PubChem (CID 20789905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).