N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C82H107N9O4 — CID 91339907

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCC(Oc1ccc(Cc2ccc(O)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C.CCCCCCCCOc1ccc(C)cc1Cc1cccc(Cc2c(C)cc(C)c(-c3nnc4cc(C(C)(C)C)[nH]n34)c2C)c1
InChIInChI=1S/C42H55N5O3.C40H52N4O/c1-8-9-10-11-12-13-14-15-16-35(50-34-23-19-32(20-24-34)26-31-17-21-33(48)22-18-31)41(49)43-39-29(3)25-28(2)38(30(39)4)40-45-44-37-27-36(42(5,6)7)46-47(37)40;1-9-10-11-12-13-14-20-45-35-19-18-27(2)21-33(35)24-31-16-15-17-32(23-31)25-34-28(3)22-29(4)38(30(34)5)39-42-41-37-26-36(40(6,7)8)43-44(37)39/h17-25,27,35,46,48H,8-16,26H2,1-7H3,(H,43,49);15-19,21-23,26,43H,9-14,20,24-25H2,1-8H3
InChIKeyAEOLLOUFLSVWRT-UHFFFAOYSA-N
MW1282.82 g/mol
LogP20.34
Rot. Bonds29

About N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 91339907) has the molecular formula C82H107N9O4 and a molecular weight of 1282.82 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID91339907
Molecular FormulaC82H107N9O4
Molecular Weight1282.82 g/mol
Exact Mass1281.84
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCC(Oc1ccc(Cc2ccc(O)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C.CCCCCCCCOc1ccc(C)cc1Cc1cccc(Cc2c(C)cc(C)c(-c3nnc4cc(C(C)(C)C)[nH]n34)c2C)c1
InChIInChI=1S/C42H55N5O3.C40H52N4O/c1-8-9-10-11-12-13-14-15-16-35(50-34-23-19-32(20-24-34)26-31-17-21-33(48)22-18-31)41(49)43-39-29(3)25-28(2)38(30(39)4)40-45-44-37-27-36(42(5,6)7)46-47(37)40;1-9-10-11-12-13-14-20-45-35-19-18-27(2)21-33(35)24-31-16-15-17-32(23-31)25-34-28(3)22-29(4)38(30(34)5)39-42-41-37-26-36(40(6,7)8)43-44(37)39/h17-25,27,35,46,48H,8-16,26H2,1-7H3,(H,43,49);15-19,21-23,26,43H,9-14,20,24-25H2,1-8H3
InChIKeyAEOLLOUFLSVWRT-UHFFFAOYSA-N
XLogP20.34
TPSA159.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001282.82
LogP ≤ 520.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole with MolForge

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Related Compounds

2-[2-(2-hydroxyethoxy)-5-methylphenyl]-N-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)phenyl]acetamide
CID 21335982
6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 11383919
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
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
N-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]propanamide
CID 59931892
4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide
CID 18731226
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
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
N-(4-heptoxyphenyl)-2-(3-methylphenoxy)butanamide
CID 4951568
3-methylphenol;4-tetradecoxyphenol
CID 70365130
4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide
CID 21336022
(2S)-2-amino-N-[(5-benzyl-2-ethoxyphenyl)methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155523094

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 91339907) is N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCC(Oc1ccc(Cc2ccc(O)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C.CCCCCCCCOc1ccc(C)cc1Cc1cccc(Cc2c(C)cc(C)c(-c3nnc4cc(C(C)(C)C)[nH]n34)c2C)c1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is AEOLLOUFLSVWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O3.C40H52N4O/c1-8-9-10-11-12-13-14-15-16-35(50-34-23-19-32(20-24-34)26-31-17-21-33(48)22-18-31)41(49)43-39-29(3)25-28(2)38(30(39)4)40-45-44-37-27-36(42(5,6)7)46-47(37)40;1-9-10-11-12-13-14-20-45-35-19-18-27(2)21-33(35)24-31-16-15-17-32(23-31)25-34-28(3)22-29(4)38(30(34)5)39-42-41-37-26-36(40(6,7)8)43-44(37)39/h17-25,27,35,46,48H,8-16,26H2,1-7H3,(H,43,49);15-19,21-23,26,43H,9-14,20,24-25H2,1-8H3.
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 1282.82 g/mol, XLogP of 20.34, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]-2-[4-[(4-hydroxyphenyl)methyl]phenoxy]dodecanamide;6-tert-butyl-3-[2,4,6-trimethyl-3-[[3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]methyl]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 91339907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).