(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite

C31H41N5O4S — CID 59876939

IUPAC(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite
SMILESCCCCCCCCCCCCc1ccc(OS(=O)OCC(=O)Nc2ccc(-c3nc4cc(C)[nH]n4n3)cc2)cc1
InChIInChI=1S/C31H41N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-25-14-20-28(21-15-25)40-41(38)39-23-30(37)32-27-18-16-26(17-19-27)31-33-29-22-24(2)34-36(29)35-31/h14-22,34H,3-13,23H2,1-2H3,(H,32,37)
InChIKeyNPDNRNLRNPCIAZ-UHFFFAOYSA-N
MW579.77 g/mol
LogP7.11
Rot. Bonds18

About (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite

(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite (PubChem CID 59876939) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite.

Molecular Properties

Compound Name(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite
PubChem CID59876939
Molecular FormulaC31H41N5O4S
Molecular Weight579.77 g/mol
Exact Mass579.29
IUPAC Name(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite
SMILESCCCCCCCCCCCCc1ccc(OS(=O)OCC(=O)Nc2ccc(-c3nc4cc(C)[nH]n4n3)cc2)cc1
InChIInChI=1S/C31H41N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-25-14-20-28(21-15-25)40-41(38)39-23-30(37)32-27-18-16-26(17-19-27)31-33-29-22-24(2)34-36(29)35-31/h14-22,34H,3-13,23H2,1-2H3,(H,32,37)
InChIKeyNPDNRNLRNPCIAZ-UHFFFAOYSA-N
XLogP7.11
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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
N-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]dodeca-2,4,6,8,10-pentaynamide
CID 59795599
N-[2-(4-methoxyanilino)-2-oxoethyl]-4-pentylbenzamide
CID 4016608
N-(4-heptylphenyl)heptanamide
CID 101077737
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
N-[4-[2-[4-[4-[4,6-bis[4-[1-[2,6-bis[4-(decanoylamino)phenyl]-4-dodecylphenyl]triazol-4-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]triazol-1-yl]-3-[4-(decanoylamino)phenyl]-5-dodecylphenyl]phenyl]decanamide
CID 177477102
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
2-butyl-N-[4-(6-methoxy-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 58789650
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-(4-butylphenyl)-2-(4-formylphenoxy)acetamide
CID 23409214

Frequently Asked Questions

What is the IUPAC name of (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite?
The IUPAC name of (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite (CID 59876939) is (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite.
What is the SMILES notation for (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite?
The canonical SMILES for (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite is CCCCCCCCCCCCc1ccc(OS(=O)OCC(=O)Nc2ccc(-c3nc4cc(C)[nH]n4n3)cc2)cc1.
What is the InChIKey of (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite?
The InChIKey is NPDNRNLRNPCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-25-14-20-28(21-15-25)40-41(38)39-23-30(37)32-27-18-16-26(17-19-27)31-33-29-22-24(2)34-36(29)35-31/h14-22,34H,3-13,23H2,1-2H3,(H,32,37).
What are the key properties of (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite?
(4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite has a molecular weight of 579.77 g/mol, XLogP of 7.11, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecylphenyl) [2-[4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] sulfite is sourced from PubChem (CID 59876939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).