N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

C22H26N4O3 — CID 169248124

IUPACN-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(C)cc1-n1nnc(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c1C
InChIInChI=1S/C22H26N4O3/c1-13-7-10-19(29-6)17(11-13)26-14(2)20(24-25-26)21(28)23-15-8-9-18(27)16(12-15)22(3,4)5/h7-12,27H,1-6H3,(H,23,28)
InChIKeyXPEJAZPGVORSIK-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.15
Rot. Bonds4

About N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide

N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248124) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248124
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(C)cc1-n1nnc(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c1C
InChIInChI=1S/C22H26N4O3/c1-13-7-10-19(29-6)17(11-13)26-14(2)20(24-25-26)21(28)23-15-8-9-18(27)16(12-15)22(3,4)5/h7-12,27H,1-6H3,(H,23,28)
InChIKeyXPEJAZPGVORSIK-UHFFFAOYSA-N
XLogP4.15
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
N-(5-chloro-2-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7184617
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
CID 169257289
N-(2-ethoxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 22516243
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
N-(3-chlorophenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2141172
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
N-(4-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazol-4-amine
CID 130471929
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247933
N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248299

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide (CID 169248124) is N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(C)cc1-n1nnc(C(=O)Nc2ccc(O)c(C(C)(C)C)c2)c1C.
What is the InChIKey of N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is XPEJAZPGVORSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-7-10-19(29-6)17(11-13)26-14(2)20(24-25-26)21(28)23-15-8-9-18(27)16(12-15)22(3,4)5/h7-12,27H,1-6H3,(H,23,28).
What are the key properties of N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide?
N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).