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

C59H83N13O5S — CID 90838128

IUPAC6,7-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
SMILESCCCCCCCCCCCCOc1ccccc1-c1nnc2c(C)c(C)[nH]n12.CCCCCCCCOc1ccc(C)cc1OS(=O)NC(C)c1nnc2c(C)c(C)[nH]n12.Cc1c(Oc2ccccc2)[nH]n2c(C)nnc12
InChIInChI=1S/C24H36N4O.C23H35N5O3S.C12H12N4O/c1-4-5-6-7-8-9-10-11-12-15-18-29-22-17-14-13-16-21(22)24-26-25-23-19(2)20(3)27-28(23)24;1-6-7-8-9-10-11-14-30-20-13-12-16(2)15-21(20)31-32(29)27-19(5)23-25-24-22-17(3)18(4)26-28(22)23;1-8-11-14-13-9(2)16(11)15-12(8)17-10-6-4-3-5-7-10/h13-14,16-17,27H,4-12,15,18H2,1-3H3;12-13,15,19,26-27H,6-11,14H2,1-5H3;3-7,15H,1-2H3
InChIKeyTUYAUUBMEKKERA-UHFFFAOYSA-N
MW1086.47 g/mol
LogP14.14
Rot. Bonds28

About 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

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 (PubChem CID 90838128) has the molecular formula C59H83N13O5S and a molecular weight of 1086.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID90838128
Molecular FormulaC59H83N13O5S
Molecular Weight1086.47 g/mol
Exact Mass1085.64
IUPAC Name6,7-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
SMILESCCCCCCCCCCCCOc1ccccc1-c1nnc2c(C)c(C)[nH]n12.CCCCCCCCOc1ccc(C)cc1OS(=O)NC(C)c1nnc2c(C)c(C)[nH]n12.Cc1c(Oc2ccccc2)[nH]n2c(C)nnc12
InChIInChI=1S/C24H36N4O.C23H35N5O3S.C12H12N4O/c1-4-5-6-7-8-9-10-11-12-15-18-29-22-17-14-13-16-21(22)24-26-25-23-19(2)20(3)27-28(23)24;1-6-7-8-9-10-11-14-30-20-13-12-16(2)15-21(20)31-32(29)27-19(5)23-25-24-22-17(3)18(4)26-28(22)23;1-8-11-14-13-9(2)16(11)15-12(8)17-10-6-4-3-5-7-10/h13-14,16-17,27H,4-12,15,18H2,1-3H3;12-13,15,19,26-27H,6-11,14H2,1-5H3;3-7,15H,1-2H3
InChIKeyTUYAUUBMEKKERA-UHFFFAOYSA-N
XLogP14.14
TPSA203.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.47
LogP ≤ 514.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

dioctyl 5-[4-(4-methylphenoxy)-3-[1-(6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]phenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
CID 18731302
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
2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
CID 20580342
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
3-[(4-fluorophenyl)methyl]-2-(2-hexoxyphenyl)quinazolin-4-one
CID 46083535
3-[4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]phenyl]sulfinamoyloxybenzoic acid
CID 22947446
3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
CID 19909361
2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
1-octadecoxy-2-phenylbenzene
CID 70983974
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
N-ethyl-1-(2-hexoxy-5-methylphenyl)ethanamine
CID 43505152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOc1ccccc1-c1nnc2c(C)c(C)[nH]n12.CCCCCCCCOc1ccc(C)cc1OS(=O)NC(C)c1nnc2c(C)c(C)[nH]n12.Cc1c(Oc2ccccc2)[nH]n2c(C)nnc12.
What is the InChIKey of 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?
The InChIKey is TUYAUUBMEKKERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O.C23H35N5O3S.C12H12N4O/c1-4-5-6-7-8-9-10-11-12-15-18-29-22-17-14-13-16-21(22)24-26-25-23-19(2)20(3)27-28(23)24;1-6-7-8-9-10-11-14-30-20-13-12-16(2)15-21(20)31-32(29)27-19(5)23-25-24-22-17(3)18(4)26-28(22)23;1-8-11-14-13-9(2)16(11)15-12(8)17-10-6-4-3-5-7-10/h13-14,16-17,27H,4-12,15,18H2,1-3H3;12-13,15,19,26-27H,6-11,14H2,1-5H3;3-7,15H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1086.47 g/mol, XLogP of 14.14, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90838128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).