[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine

C18H28N4O — CID 94945312

IUPAC[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
SMILESCc1ccc(OCCCCn2nnc(CN)c2C(C)(C)C)cc1
InChIInChI=1S/C18H28N4O/c1-14-7-9-15(10-8-14)23-12-6-5-11-22-17(18(2,3)4)16(13-19)20-21-22/h7-10H,5-6,11-13,19H2,1-4H3
InChIKeyRRSWSXWBILTZML-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.20
Rot. Bonds7

About [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine

[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine (PubChem CID 94945312) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
PubChem CID94945312
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
SMILESCc1ccc(OCCCCn2nnc(CN)c2C(C)(C)C)cc1
InChIInChI=1S/C18H28N4O/c1-14-7-9-15(10-8-14)23-12-6-5-11-22-17(18(2,3)4)16(13-19)20-21-22/h7-10H,5-6,11-13,19H2,1-4H3
InChIKeyRRSWSXWBILTZML-UHFFFAOYSA-N
XLogP3.20
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-tert-butyl-1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209200
3-[5-methyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]propan-1-ol
CID 82209802
[1-hexyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82206097
[5-(2-methylpropyl)-1-(4-phenoxybutyl)triazol-4-yl]methanamine
CID 82209707
1-[3-(4-methylphenoxy)propyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945125
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561
[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203357
[1-(3-phenoxypropyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 94945102
1-[3-(4-methylphenoxy)propyl]-5-propan-2-yltriazole-4-carbaldehyde
CID 82209464
[1-ethyl-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82207457

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine?
The IUPAC name of [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine (CID 94945312) is [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine.
What is the SMILES notation for [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine?
The canonical SMILES for [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine is Cc1ccc(OCCCCn2nnc(CN)c2C(C)(C)C)cc1.
What is the InChIKey of [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine?
The InChIKey is RRSWSXWBILTZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14-7-9-15(10-8-14)23-12-6-5-11-22-17(18(2,3)4)16(13-19)20-21-22/h7-10H,5-6,11-13,19H2,1-4H3.
What are the key properties of [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine?
[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine has a molecular weight of 316.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine is sourced from PubChem (CID 94945312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).