7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate

C82H138Cl3N13O9S3 — CID 91092599

IUPAC7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCCCCCCCS(=O)(=O)CC(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCCCCCS(=O)(=O)CCC(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C31H46ClN5O5S.C26H47ClN4O2S.C25H45ClN4O2S/c1-5-6-7-8-9-10-11-12-13-26(42-25-16-14-24(15-17-25)36-18-20-43(39,40)21-19-36)29(38)41-22-31(3,4)30-34-33-28-27(32)23(2)35-37(28)30;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(32,33)21-22(2)25-28-29-26-24(27)23(3)30-31(25)26;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(31,32)20-18-21(2)24-27-28-25-23(26)22(3)29-30(24)25/h14-17,26,35H,5-13,18-22H2,1-4H3;22,30H,4-21H2,1-3H3;21,29H,4-20H2,1-3H3
InChIKeyNEKIDYKURGXLJA-UHFFFAOYSA-N
MW1652.65 g/mol
LogP21.26
Rot. Bonds55

About 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate

7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate (PubChem CID 91092599) has the molecular formula C82H138Cl3N13O9S3 and a molecular weight of 1652.65 g/mol. Its IUPAC name is 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate.

Molecular Properties

Compound Name7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate
PubChem CID91092599
Molecular FormulaC82H138Cl3N13O9S3
Molecular Weight1652.65 g/mol
Exact Mass1649.90
IUPAC Name7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate
SMILESCCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCCCCCCCS(=O)(=O)CC(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCCCCCS(=O)(=O)CCC(C)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C31H46ClN5O5S.C26H47ClN4O2S.C25H45ClN4O2S/c1-5-6-7-8-9-10-11-12-13-26(42-25-16-14-24(15-17-25)36-18-20-43(39,40)21-19-36)29(38)41-22-31(3,4)30-34-33-28-27(32)23(2)35-37(28)30;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(32,33)21-22(2)25-28-29-26-24(27)23(3)30-31(25)26;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(31,32)20-18-21(2)24-27-28-25-23(26)22(3)29-30(24)25/h14-17,26,35H,5-13,18-22H2,1-4H3;22,30H,4-21H2,1-3H3;21,29H,4-20H2,1-3H3
InChIKeyNEKIDYKURGXLJA-UHFFFAOYSA-N
XLogP21.26
TPSA279.13 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds55
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.65
LogP ≤ 521.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate?
The IUPAC name of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate (CID 91092599) is 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate.
What is the SMILES notation for 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate?
The canonical SMILES for 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate is CCCCCCCCCCC(Oc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)OCC(C)(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCCCCCCCS(=O)(=O)CC(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCCCCCCCCCCCCCS(=O)(=O)CCC(C)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate?
The InChIKey is NEKIDYKURGXLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN5O5S.C26H47ClN4O2S.C25H45ClN4O2S/c1-5-6-7-8-9-10-11-12-13-26(42-25-16-14-24(15-17-25)36-18-20-43(39,40)21-19-36)29(38)41-22-31(3,4)30-34-33-28-27(32)23(2)35-37(28)30;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(32,33)21-22(2)25-28-29-26-24(27)23(3)30-31(25)26;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-33(31,32)20-18-21(2)24-27-28-25-23(26)22(3)29-30(24)25/h14-17,26,35H,5-13,18-22H2,1-4H3;22,30H,4-21H2,1-3H3;21,29H,4-20H2,1-3H3.
What are the key properties of 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate?
7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate has a molecular weight of 1652.65 g/mol, XLogP of 21.26, 55 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-hexadecylsulfonylbutan-2-yl)-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-6-methyl-3-(1-octadecylsulfonylpropan-2-yl)-5H-pyrazolo[5,1-c][1,2,4]triazole;[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl] 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoate is sourced from PubChem (CID 91092599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).