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

C21H30ClN5O2S — CID 59993882

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide
SMILESCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C21H30ClN5O2S/c1-5-6-7-8-9-13-30(28,29)26-16-12-10-11-15(14-16)19-23-20-17(22)18(21(2,3)4)24-27(20)25-19/h10-12,14,24,26H,5-9,13H2,1-4H3
InChIKeyHNLOCVMQNDSZGW-UHFFFAOYSA-N
MW452.02 g/mol
LogP5.39
Rot. Bonds9

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

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide (PubChem CID 59993882) has the molecular formula C21H30ClN5O2S and a molecular weight of 452.02 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]heptane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide
PubChem CID59993882
Molecular FormulaC21H30ClN5O2S
Molecular Weight452.02 g/mol
Exact Mass451.18
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide
SMILESCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C21H30ClN5O2S/c1-5-6-7-8-9-13-30(28,29)26-16-12-10-11-15(14-16)19-23-20-17(22)18(21(2,3)4)24-27(20)25-19/h10-12,14,24,26H,5-9,13H2,1-4H3
InChIKeyHNLOCVMQNDSZGW-UHFFFAOYSA-N
XLogP5.39
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.39
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-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide (CID 59993882) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide.
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]heptane-1-sulfonamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide is CCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide?
The InChIKey is HNLOCVMQNDSZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2S/c1-5-6-7-8-9-13-30(28,29)26-16-12-10-11-15(14-16)19-23-20-17(22)18(21(2,3)4)24-27(20)25-19/h10-12,14,24,26H,5-9,13H2,1-4H3.
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]heptane-1-sulfonamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]heptane-1-sulfonamide has a molecular weight of 452.02 g/mol, XLogP of 5.39, 9 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]heptane-1-sulfonamide is sourced from PubChem (CID 59993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).