N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C26H34N4O4 — CID 169247970

IUPACN-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2c(OC)cccc2OC)c1C
InChIInChI=1S/C26H34N4O4/c1-8-9-15-34-20-14-13-18(26(3,4)5)16-19(20)27-25(31)23-17(2)30(29-28-23)24-21(32-6)11-10-12-22(24)33-7/h10-14,16H,8-9,15H2,1-7H3,(H,27,31)
InChIKeyNICLOWVEPUBBIS-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.32
Rot. Bonds9

About N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169247970) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169247970
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC NameN-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2c(OC)cccc2OC)c1C
InChIInChI=1S/C26H34N4O4/c1-8-9-15-34-20-14-13-18(26(3,4)5)16-19(20)27-25(31)23-17(2)30(29-28-23)24-21(32-6)11-10-12-22(24)33-7/h10-14,16H,8-9,15H2,1-7H3,(H,27,31)
InChIKeyNICLOWVEPUBBIS-UHFFFAOYSA-N
XLogP5.32
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-2-(3-methylbutoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247972
N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248350
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
N-(2-ethoxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 22516243
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide
CID 169257324

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169247970) is N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2c(OC)cccc2OC)c1C.
What is the InChIKey of N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is NICLOWVEPUBBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-8-9-15-34-20-14-13-18(26(3,4)5)16-19(20)27-25(31)23-17(2)30(29-28-23)24-21(32-6)11-10-12-22(24)33-7/h10-14,16H,8-9,15H2,1-7H3,(H,27,31).
What are the key properties of N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169247970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).