2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole

C25H39N5O4S — CID 54325316

IUPAC2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nc2cc(OC(C)C)nn2[nH]1
InChIInChI=1S/C25H39N5O4S/c1-6-7-8-9-10-11-14-32-21-13-12-19(4)15-22(21)34-35(31)26-17-20(5)25-27-23-16-24(33-18(2)3)28-30(23)29-25/h12-13,15-16,18,20,26H,6-11,14,17H2,1-5H3,(H,27,29)
InChIKeyGCESZSNFXDPXCD-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.24
Rot. Bonds16

About 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole

2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 54325316) has the molecular formula C25H39N5O4S and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID54325316
Molecular FormulaC25H39N5O4S
Molecular Weight505.69 g/mol
Exact Mass505.27
IUPAC Name2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nc2cc(OC(C)C)nn2[nH]1
InChIInChI=1S/C25H39N5O4S/c1-6-7-8-9-10-11-14-32-21-13-12-19(4)15-22(21)34-35(31)26-17-20(5)25-27-23-16-24(33-18(2)3)28-30(23)29-25/h12-13,15-16,18,20,26H,6-11,14,17H2,1-5H3,(H,27,29)
InChIKeyGCESZSNFXDPXCD-UHFFFAOYSA-N
XLogP5.24
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole with MolForge

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Related Compounds

2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
CID 20580342
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CID 78947128
N-ethyl-1-(2-hexoxy-5-methylphenyl)ethanamine
CID 43505152
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-methyl-2-tetradecoxyphenol
CID 19014152
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
CID 18739463
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
(2-butoxy-5-methylphenyl) 3-[7-pyrazol-1-yl-6-(trifluoromethyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propane-1-sulfinate
CID 54325315
(3-chlorophenyl) N-methyl-N-[2-[3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-[1,2,4]triazolo[1,5-a]indol-5-yl]carbamate
CID 59941769
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole (CID 54325316) is 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nc2cc(OC(C)C)nn2[nH]1.
What is the InChIKey of 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is GCESZSNFXDPXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O4S/c1-6-7-8-9-10-11-14-32-21-13-12-19(4)15-22(21)34-35(31)26-17-20(5)25-27-23-16-24(33-18(2)3)28-30(23)29-25/h12-13,15-16,18,20,26H,6-11,14,17H2,1-5H3,(H,27,29).
What are the key properties of 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole?
2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 505.69 g/mol, XLogP of 5.24, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 54325316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).