hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate

C39H54N8O8S2 — CID 90957285

IUPAChydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate
SMILESC=COO.CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nnc2cc(N(C)C(=O)Oc3ccc(CSc4nnc(CCC)o4)cc3C)[nH]n12
InChIInChI=1S/C37H50N8O6S2.C2H4O2/c1-7-9-10-11-12-13-19-48-30-17-15-25(3)20-31(30)51-53(47)38-23-27(5)35-41-39-32-22-33(43-45(32)35)44(6)37(46)49-29-18-16-28(21-26(29)4)24-52-36-42-40-34(50-36)14-8-2;1-2-4-3/h15-18,20-22,27,38,43H,7-14,19,23-24H2,1-6H3;2-3H,1H2
InChIKeyREBPRTQYLWYJGM-UHFFFAOYSA-N
MW827.04 g/mol
LogP8.65
Rot. Bonds22

About hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate

hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate (PubChem CID 90957285) has the molecular formula C39H54N8O8S2 and a molecular weight of 827.04 g/mol. Its IUPAC name is hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate.

Molecular Properties

Compound Namehydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate
PubChem CID90957285
Molecular FormulaC39H54N8O8S2
Molecular Weight827.04 g/mol
Exact Mass826.35
IUPAC Namehydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate
SMILESC=COO.CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nnc2cc(N(C)C(=O)Oc3ccc(CSc4nnc(CCC)o4)cc3C)[nH]n12
InChIInChI=1S/C37H50N8O6S2.C2H4O2/c1-7-9-10-11-12-13-19-48-30-17-15-25(3)20-31(30)51-53(47)38-23-27(5)35-41-39-32-22-33(43-45(32)35)44(6)37(46)49-29-18-16-28(21-26(29)4)24-52-36-42-40-34(50-36)14-8-2;1-2-4-3/h15-18,20-22,27,38,43H,7-14,19,23-24H2,1-6H3;2-3H,1H2
InChIKeyREBPRTQYLWYJGM-UHFFFAOYSA-N
XLogP8.65
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate?
The IUPAC name of hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate (CID 90957285) is hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate.
What is the SMILES notation for hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate?
The canonical SMILES for hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate is C=COO.CCCCCCCCOc1ccc(C)cc1OS(=O)NCC(C)c1nnc2cc(N(C)C(=O)Oc3ccc(CSc4nnc(CCC)o4)cc3C)[nH]n12.
What is the InChIKey of hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate?
The InChIKey is REBPRTQYLWYJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N8O6S2.C2H4O2/c1-7-9-10-11-12-13-19-48-30-17-15-25(3)20-31(30)51-53(47)38-23-27(5)35-41-39-32-22-33(43-45(32)35)44(6)37(46)49-29-18-16-28(21-26(29)4)24-52-36-42-40-34(50-36)14-8-2;1-2-4-3/h15-18,20-22,27,38,43H,7-14,19,23-24H2,1-6H3;2-3H,1H2.
What are the key properties of hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate?
hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate has a molecular weight of 827.04 g/mol, XLogP of 8.65, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxyethene;[2-methyl-4-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl] N-methyl-N-[3-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]carbamate is sourced from PubChem (CID 90957285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).