5-methyl-1-(4-phenylbutyl)triazol-4-amine

C13H18N4 — CID 114335029

IUPAC5-methyl-1-(4-phenylbutyl)triazol-4-amine
SMILESCc1c(N)nnn1CCCCc1ccccc1
InChIInChI=1S/C13H18N4/c1-11-13(14)15-16-17(11)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10,14H2,1H3
InChIKeyABZMFFXLORBNPH-UHFFFAOYSA-N
MW230.32 g/mol
LogP2.19
Rot. Bonds5

About 5-methyl-1-(4-phenylbutyl)triazol-4-amine

5-methyl-1-(4-phenylbutyl)triazol-4-amine (PubChem CID 114335029) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 5-methyl-1-(4-phenylbutyl)triazol-4-amine.

Molecular Properties

Compound Name5-methyl-1-(4-phenylbutyl)triazol-4-amine
PubChem CID114335029
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name5-methyl-1-(4-phenylbutyl)triazol-4-amine
SMILESCc1c(N)nnn1CCCCc1ccccc1
InChIInChI=1S/C13H18N4/c1-11-13(14)15-16-17(11)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10,14H2,1H3
InChIKeyABZMFFXLORBNPH-UHFFFAOYSA-N
XLogP2.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoropropyl)-5-methyltriazol-4-amine
CID 81110241
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
[5-ethyl-1-(3-phenylpropyl)triazol-4-yl]methanamine
CID 82208944
propan-2-yl 5-amino-1-(3-phenylpropyl)triazole-4-carboxylate
CID 82208970
1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
4-phenylbutylbenzene
CID 141301927
5-methyl-1-(3-methylbutyl)triazol-4-amine
CID 79542788
5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine
CID 79542519
1-(3-phenylpropyl)indazol-3-amine
CID 62687133
5-methyl-1-(3,3,3-trifluoropropyl)triazol-4-amine
CID 79542212
[2-(4-phenylbutyl)-1,2,4-triazol-3-yl]methanamine
CID 114334607

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-phenylbutyl)triazol-4-amine?
The IUPAC name of 5-methyl-1-(4-phenylbutyl)triazol-4-amine (CID 114335029) is 5-methyl-1-(4-phenylbutyl)triazol-4-amine.
What is the SMILES notation for 5-methyl-1-(4-phenylbutyl)triazol-4-amine?
The canonical SMILES for 5-methyl-1-(4-phenylbutyl)triazol-4-amine is Cc1c(N)nnn1CCCCc1ccccc1.
What is the InChIKey of 5-methyl-1-(4-phenylbutyl)triazol-4-amine?
The InChIKey is ABZMFFXLORBNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11-13(14)15-16-17(11)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10,14H2,1H3.
What are the key properties of 5-methyl-1-(4-phenylbutyl)triazol-4-amine?
5-methyl-1-(4-phenylbutyl)triazol-4-amine has a molecular weight of 230.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-phenylbutyl)triazol-4-amine is sourced from PubChem (CID 114335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).