2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline

C20H24N4O — CID 162658344

IUPAC2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline
SMILESCOc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c(N)c1
InChIInChI=1S/C20H24N4O/c1-20(2,3)15-7-5-14(6-8-15)12-24-13-19(22-23-24)17-10-9-16(25-4)11-18(17)21/h5-11,13H,12,21H2,1-4H3
InChIKeyOXKDXCSGKZRFEC-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.88
Rot. Bonds4

About 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline

2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline (PubChem CID 162658344) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline
PubChem CID162658344
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline
SMILESCOc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c(N)c1
InChIInChI=1S/C20H24N4O/c1-20(2,3)15-7-5-14(6-8-15)12-24-13-19(22-23-24)17-10-9-16(25-4)11-18(17)21/h5-11,13H,12,21H2,1-4H3
InChIKeyOXKDXCSGKZRFEC-UHFFFAOYSA-N
XLogP3.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[4-(6-Methoxy-3-pyridinyl)phenyl]methyl]triazol-4-yl]aniline
CID 155515100
3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
CID 44627437
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
1-[(3-Methoxyphenyl)methyl]-4-(4-pentylphenyl)triazole
CID 24789346
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
4-(4-Methoxyphenyl)-1-(naphthalen-2-ylmethyl)triazole
CID 24793540
N-(pyridin-4-ylmethyl)-2-(1-(3-(trifluoromethoxy)phenyl)-1H-1,2,3-triazol-4-yl)aniline
CID 44156904
1-(2-Methoxyphenyl)-4-[4-[4-(4-methoxyphenyl)triazol-1-yl]butyl]piperazine
CID 72191065
[3-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]boronic acid
CID 145960713
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]boronic acid
CID 145962350
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616950
trans-(1R,2S)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164624797

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline (CID 162658344) is 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline is COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c(N)c1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline?
The InChIKey is OXKDXCSGKZRFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)15-7-5-14(6-8-15)12-24-13-19(22-23-24)17-10-9-16(25-4)11-18(17)21/h5-11,13H,12,21H2,1-4H3.
What are the key properties of 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline?
2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline has a molecular weight of 336.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-5-methoxyaniline is sourced from PubChem (CID 162658344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).