dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate

C46H78N6O6S2 — CID 18731236

IUPACdodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate
SMILESCCCCCCCCCCCCOS(=O)CCCC(=O)Nc1cc(NC(=O)CCCS(=O)OCCCCCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C46H78N6O6S2/c1-6-8-10-12-14-16-18-20-22-24-30-57-59(55)32-26-28-43(53)47-39-34-38(45-49-42-37-41(46(3,4)5)50-52(42)51-45)35-40(36-39)48-44(54)29-27-33-60(56)58-31-25-23-21-19-17-15-13-11-9-7-2/h34-37,50H,6-33H2,1-5H3,(H,47,53)(H,48,54)
InChIKeyLKZCJXXRECWASC-UHFFFAOYSA-N
MW875.30 g/mol
LogP11.66
Rot. Bonds35

About dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate

dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate (PubChem CID 18731236) has the molecular formula C46H78N6O6S2 and a molecular weight of 875.30 g/mol. Its IUPAC name is dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate.

Molecular Properties

Compound Namedodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate
PubChem CID18731236
Molecular FormulaC46H78N6O6S2
Molecular Weight875.30 g/mol
Exact Mass874.54
IUPAC Namedodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate
SMILESCCCCCCCCCCCCOS(=O)CCCC(=O)Nc1cc(NC(=O)CCCS(=O)OCCCCCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C46H78N6O6S2/c1-6-8-10-12-14-16-18-20-22-24-30-57-59(55)32-26-28-43(53)47-39-34-38(45-49-42-37-41(46(3,4)5)50-52(42)51-45)35-40(36-39)48-44(54)29-27-33-60(56)58-31-25-23-21-19-17-15-13-11-9-7-2/h34-37,50H,6-33H2,1-5H3,(H,47,53)(H,48,54)
InChIKeyLKZCJXXRECWASC-UHFFFAOYSA-N
XLogP11.66
TPSA156.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.30
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate with MolForge

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Related Compounds

N-[4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]butanamide
CID 18731313
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
3-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-4-chloro-N,N-dioctylbenzenesulfonamide
CID 20707496
2-butoxy-N-[2-[(2-butoxy-5-methylbenzoyl)amino]-4-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-5-methylbenzamide
CID 54449661
hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
CID 58819710
2-[3,5-bis[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 20693782
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
N-(5-tert-butyl-1H-pyrazol-3-yl)heptanamide
CID 113226294
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate?
The IUPAC name of dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate (CID 18731236) is dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate.
What is the SMILES notation for dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate?
The canonical SMILES for dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate is CCCCCCCCCCCCOS(=O)CCCC(=O)Nc1cc(NC(=O)CCCS(=O)OCCCCCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate?
The InChIKey is LKZCJXXRECWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N6O6S2/c1-6-8-10-12-14-16-18-20-22-24-30-57-59(55)32-26-28-43(53)47-39-34-38(45-49-42-37-41(46(3,4)5)50-52(42)51-45)35-40(36-39)48-44(54)29-27-33-60(56)58-31-25-23-21-19-17-15-13-11-9-7-2/h34-37,50H,6-33H2,1-5H3,(H,47,53)(H,48,54).
What are the key properties of dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate?
dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate has a molecular weight of 875.30 g/mol, XLogP of 11.66, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(4-dodecoxysulfinylbutanoylamino)anilino]-4-oxobutane-1-sulfinate is sourced from PubChem (CID 18731236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).