5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine

C13H18N4 — CID 61276904

IUPAC5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine
SMILESCCC(C)C(c1ccccc1)c1nc(N)n[nH]1
InChIInChI=1S/C13H18N4/c1-3-9(2)11(10-7-5-4-6-8-10)12-15-13(14)17-16-12/h4-9,11H,3H2,1-2H3,(H3,14,15,16,17)
InChIKeyJZXUTEPWSJSDJL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.56
Rot. Bonds4

About 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine

5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine (PubChem CID 61276904) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine
PubChem CID61276904
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine
SMILESCCC(C)C(c1ccccc1)c1nc(N)n[nH]1
InChIInChI=1S/C13H18N4/c1-3-9(2)11(10-7-5-4-6-8-10)12-15-13(14)17-16-12/h4-9,11H,3H2,1-2H3,(H3,14,15,16,17)
InChIKeyJZXUTEPWSJSDJL-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine (CID 61276904) is 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine is CCC(C)C(c1ccccc1)c1nc(N)n[nH]1.
What is the InChIKey of 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JZXUTEPWSJSDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-9(2)11(10-7-5-4-6-8-10)12-15-13(14)17-16-12/h4-9,11H,3H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine?
5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 230.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1-phenylbutyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 61276904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).