4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide

C23H34N6O4S — CID 18731226

IUPAC4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide
SMILESCCC(NS(=O)Oc1cc(C)ccc1OC(C)CCC(N)=O)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C23H34N6O4S/c1-7-16(22-26-25-21-13-19(23(4,5)6)27-29(21)22)28-34(31)33-18-12-14(2)8-10-17(18)32-15(3)9-11-20(24)30/h8,10,12-13,15-16,27-28H,7,9,11H2,1-6H3,(H2,24,30)
InChIKeyBMKNRENXNGDDGJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.39
Rot. Bonds11

About 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide

4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide (PubChem CID 18731226) has the molecular formula C23H34N6O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide.

Molecular Properties

Compound Name4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide
PubChem CID18731226
Molecular FormulaC23H34N6O4S
Molecular Weight490.63 g/mol
Exact Mass490.24
IUPAC Name4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide
SMILESCCC(NS(=O)Oc1cc(C)ccc1OC(C)CCC(N)=O)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C23H34N6O4S/c1-7-16(22-26-25-21-13-19(23(4,5)6)27-29(21)22)28-34(31)33-18-12-14(2)8-10-17(18)32-15(3)9-11-20(24)30/h8,10,12-13,15-16,27-28H,7,9,11H2,1-6H3,(H2,24,30)
InChIKeyBMKNRENXNGDDGJ-UHFFFAOYSA-N
XLogP3.39
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid
CID 18731227
4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid
CID 23558562
6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 71162910
6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate
CID 91301689
[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate
CID 21336037
3-(2,4-dimethylphenoxy)butanamide
CID 82077472
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
4-amino-4-(2-ethoxy-5-methylphenyl)butanamide
CID 62301820
6,7-dimethyl-3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;3,7-dimethyl-6-phenoxy-5H-pyrazolo[5,1-c][1,2,4]triazole;3-(2-dodecoxyphenyl)-6,7-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 90838128
4-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]pentanamide
CID 120563702
methyl 3-(2-methoxy-4-methylphenoxy)butanoate
CID 43536054
ethyl 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(methylamino)pentanoate
CID 64855069

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide?
The IUPAC name of 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide (CID 18731226) is 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide.
What is the SMILES notation for 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide?
The canonical SMILES for 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide is CCC(NS(=O)Oc1cc(C)ccc1OC(C)CCC(N)=O)c1nnc2cc(C(C)(C)C)[nH]n12.
What is the InChIKey of 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide?
The InChIKey is BMKNRENXNGDDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S/c1-7-16(22-26-25-21-13-19(23(4,5)6)27-29(21)22)28-34(31)33-18-12-14(2)8-10-17(18)32-15(3)9-11-20(24)30/h8,10,12-13,15-16,27-28H,7,9,11H2,1-6H3,(H2,24,30).
What are the key properties of 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide?
4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide has a molecular weight of 490.63 g/mol, XLogP of 3.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide is sourced from PubChem (CID 18731226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).