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

C44H62N6O4S2 — CID 20693782

IUPAC2-[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
SMILESCc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2C)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C44H62N6O4S2/c1-28-16-18-31(43(12,13)26-40(3,4)5)22-35(28)53-55(51)48-33-20-30(39-45-38-25-37(42(9,10)11)46-50(38)47-39)21-34(24-33)49-56(52)54-36-23-32(19-17-29(36)2)44(14,15)27-41(6,7)8/h16-25,46,48-49H,26-27H2,1-15H3
InChIKeyHELAIBTYHSTGBP-UHFFFAOYSA-N
MW803.15 g/mol
LogP11.21
Rot. Bonds13

About 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

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 (PubChem CID 20693782) has the molecular formula C44H62N6O4S2 and a molecular weight of 803.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID20693782
Molecular FormulaC44H62N6O4S2
Molecular Weight803.15 g/mol
Exact Mass802.43
IUPAC Name2-[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
SMILESCc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2C)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C44H62N6O4S2/c1-28-16-18-31(43(12,13)26-40(3,4)5)22-35(28)53-55(51)48-33-20-30(39-45-38-25-37(42(9,10)11)46-50(38)47-39)21-34(24-33)49-56(52)54-36-23-32(19-17-29(36)2)44(14,15)27-41(6,7)8/h16-25,46,48-49H,26-27H2,1-15H3
InChIKeyHELAIBTYHSTGBP-UHFFFAOYSA-N
XLogP11.21
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.15
LogP ≤ 511.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-2-[4-[(2,5-dimethylphenoxy)sulfinylamino]-3-methoxyphenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(3,5-dichloro-4-hydroxyphenyl)sulfinamoyloxy-1,3,5-tri(propan-2-yl)benzene
CID 91167413
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
6-tert-butyl-7-[4-[2-cyanoethyl(methyl)amino]phenyl]imino-2-[4-[[2-methoxy-5-[[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenoxy]sulfinylamino]phenyl]pyrazolo[1,5-b][1,2,4]triazole
CID 21351149
dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
CID 18731301
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,N-dimethyl-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide;4-methyl-1-[4-[(4-methylphenoxy)sulfinylamino]phenyl]-3-oxopyrazolidine;4-methyl-1-[4-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3-oxopyrazolidine
CID 91588373
3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline
CID 23558569
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
2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
CID 21335981
2-[2-[[3-[6-(1-bicyclo[2.2.2]octanyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid;N-[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-3-[[3-(methylperoxysulfanylcarbamoyl)phenyl]sulfonylamino]benzamide
CID 91356461
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2C)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 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?
The InChIKey is HELAIBTYHSTGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O4S2/c1-28-16-18-31(43(12,13)26-40(3,4)5)22-35(28)53-55(51)48-33-20-30(39-45-38-25-37(42(9,10)11)46-50(38)47-39)21-34(24-33)49-56(52)54-36-23-32(19-17-29(36)2)44(14,15)27-41(6,7)8/h16-25,46,48-49H,26-27H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 803.15 g/mol, XLogP of 11.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20693782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).