N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide

C25H31FN4O3 — CID 169248135

IUPACN-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(F)ccc2OC)c1C
InChIInChI=1S/C25H31FN4O3/c1-7-8-13-33-21-11-9-17(25(3,4)5)14-19(21)27-24(31)23-16(2)30(29-28-23)20-15-18(26)10-12-22(20)32-6/h9-12,14-15H,7-8,13H2,1-6H3,(H,27,31)
InChIKeyDUQSQQQOHDQMDL-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.45
Rot. Bonds8

About N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248135) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248135
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(F)ccc2OC)c1C
InChIInChI=1S/C25H31FN4O3/c1-7-8-13-33-21-11-9-17(25(3,4)5)14-19(21)27-24(31)23-16(2)30(29-28-23)20-15-18(26)10-12-22(20)32-6/h9-12,14-15H,7-8,13H2,1-6H3,(H,27,31)
InChIKeyDUQSQQQOHDQMDL-UHFFFAOYSA-N
XLogP5.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 169248098
(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 169248327
N-(2,6-dimethylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649224
N-(2-ethyl-6-methylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649239
(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 171352643
(1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 169247988
[1-(4-fluorophenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-(2-methoxyphenyl)carboxami de
CID 7223511
1-(2,6-dimethylphenyl)-N-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 7246370
N-(3-chloro-2-methylphenyl)-1-(2-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649511
N-(2-ethoxy-6-methylphenyl)-1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127046482
N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
1-(4-chlorophenyl)-N-(2-ethoxy-6-methylphenyl)-5-methyltriazole-4-carboxamide
CID 127046484

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169248135) is N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide is CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(F)ccc2OC)c1C.
What is the InChIKey of N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is DUQSQQQOHDQMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-7-8-13-33-21-11-9-17(25(3,4)5)14-19(21)27-24(31)23-16(2)30(29-28-23)20-15-18(26)10-12-22(20)32-6/h9-12,14-15H,7-8,13H2,1-6H3,(H,27,31).
What are the key properties of N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-tert-butylphenyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).