[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine

C17H26N4 — CID 82204281

IUPAC[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
SMILESCC(C)c1ccc(Cn2nnc(CN)c2C(C)(C)C)cc1
InChIInChI=1S/C17H26N4/c1-12(2)14-8-6-13(7-9-14)11-21-16(17(3,4)5)15(10-18)19-20-21/h6-9,12H,10-11,18H2,1-5H3
InChIKeyPOYIAXFRKWYXJQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.21
Rot. Bonds4

About [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine

[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine (PubChem CID 82204281) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
PubChem CID82204281
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine
SMILESCC(C)c1ccc(Cn2nnc(CN)c2C(C)(C)C)cc1
InChIInChI=1S/C17H26N4/c1-12(2)14-8-6-13(7-9-14)11-21-16(17(3,4)5)15(10-18)19-20-21/h6-9,12H,10-11,18H2,1-5H3
InChIKeyPOYIAXFRKWYXJQ-UHFFFAOYSA-N
XLogP3.21
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-tert-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203357
[1-[(4-propan-2-ylphenyl)methyl]-5-thiophen-2-yltriazol-4-yl]methanamine
CID 94943770
[1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 94943700
[3,5-diethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]methanamine
CID 82699760
[5-tert-butyl-1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 82209200
[5-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203355
5-tert-butyl-1-[(4-tert-butylphenyl)methyl]triazole-4-carbonitrile
CID 82204314
[1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazol-4-yl]methanamine
CID 82203359
(5-tert-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200264
[5-tert-butyl-1-[4-(4-methylphenoxy)butyl]triazol-4-yl]methanamine
CID 94945312
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
[5-cyclopropyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203271

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine (CID 82204281) is [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine is CC(C)c1ccc(Cn2nnc(CN)c2C(C)(C)C)cc1.
What is the InChIKey of [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is POYIAXFRKWYXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-12(2)14-8-6-13(7-9-14)11-21-16(17(3,4)5)15(10-18)19-20-21/h6-9,12H,10-11,18H2,1-5H3.
What are the key properties of [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine?
[5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 286.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 82204281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).