7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

C29H44ClN5O3S — CID 54171894

IUPAC7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(C)c1nnc2c(Cl)c(C(=O)Nc3c(C)cc(C)cc3C)[nH]n12
InChIInChI=1S/C29H44ClN5O3S/c1-6-7-8-9-10-11-12-13-14-15-16-39(37,38)19-23(5)27-32-33-28-24(30)26(34-35(27)28)29(36)31-25-21(3)17-20(2)18-22(25)4/h17-18,23,34H,6-16,19H2,1-5H3,(H,31,36)
InChIKeyHHGJXLZRLARLCW-UHFFFAOYSA-N
MW578.22 g/mol
LogP7.33
Rot. Bonds16

About 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (PubChem CID 54171894) has the molecular formula C29H44ClN5O3S and a molecular weight of 578.22 g/mol. Its IUPAC name is 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

Molecular Properties

Compound Name7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
PubChem CID54171894
Molecular FormulaC29H44ClN5O3S
Molecular Weight578.22 g/mol
Exact Mass577.29
IUPAC Name7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCCCCCCCCCCCCS(=O)(=O)CC(C)c1nnc2c(Cl)c(C(=O)Nc3c(C)cc(C)cc3C)[nH]n12
InChIInChI=1S/C29H44ClN5O3S/c1-6-7-8-9-10-11-12-13-14-15-16-39(37,38)19-23(5)27-32-33-28-24(30)26(34-35(27)28)29(36)31-25-21(3)17-20(2)18-22(25)4/h17-18,23,34H,6-16,19H2,1-5H3,(H,31,36)
InChIKeyHHGJXLZRLARLCW-UHFFFAOYSA-N
XLogP7.33
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.22
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 20582383
3-(butan-2-ylsulfamoyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 109062953
2-(pentylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109263774
(2S)-2-amino-N-(2,4,6-trimethylphenyl)hexanamide
CID 103830837
N-dodecyl-N'-(2,4,6-trimethylphenyl)oxamide
CID 3100446
4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfonyl-N-(2,4,6-trimethylphenyl)butanamide
CID 94088031
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4843405
7-chloro-3-(3-dodecylsulfonylpropyl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[2-chloro-5-hydroxy-4-[(2,3,4,5,6-pentafluorophenoxy)methylamino]phenyl]-2-(2,4-dimethylphenoxy)propanamide;2-(2,4-dimethylphenoxy)-N,N-diethylacetamide
CID 90808722
3-butyl-6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[1-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl-methylamino]-4-oxobutanoic acid;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-methyl-4-methylsulfonylbutanamide
CID 91584875
4-N-pentyl-2-N-(2,4,6-trimethylphenyl)pyridine-2,4-dicarboxamide
CID 109089770
5-(butylamino)-N-(2,4,6-trimethylphenyl)pyrazine-2-carboxamide
CID 109272639
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The IUPAC name of 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (CID 54171894) is 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.
What is the SMILES notation for 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The canonical SMILES for 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is CCCCCCCCCCCCS(=O)(=O)CC(C)c1nnc2c(Cl)c(C(=O)Nc3c(C)cc(C)cc3C)[nH]n12.
What is the InChIKey of 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The InChIKey is HHGJXLZRLARLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClN5O3S/c1-6-7-8-9-10-11-12-13-14-15-16-39(37,38)19-23(5)27-32-33-28-24(30)26(34-35(27)28)29(36)31-25-21(3)17-20(2)18-22(25)4/h17-18,23,34H,6-16,19H2,1-5H3,(H,31,36).
What are the key properties of 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide has a molecular weight of 578.22 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1-dodecylsulfonylpropan-2-yl)-N-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 54171894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).