3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C17H26N6 — CID 13267650

IUPAC3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCCCCc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C17H26N6/c1-2-3-4-14-5-7-15(8-6-14)13-22-9-11-23(12-10-22)17-19-16(18)20-21-17/h5-8H,2-4,9-13H2,1H3,(H3,18,19,20,21)
InChIKeyYHPSOVZUGUVGLS-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.05
Rot. Bonds6

About 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267650) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267650
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCCCCc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C17H26N6/c1-2-3-4-14-5-7-15(8-6-14)13-22-9-11-23(12-10-22)17-19-16(18)20-21-17/h5-8H,2-4,9-13H2,1H3,(H3,18,19,20,21)
InChIKeyYHPSOVZUGUVGLS-UHFFFAOYSA-N
XLogP2.05
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267650) is 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is CCCCc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is YHPSOVZUGUVGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-2-3-4-14-5-7-15(8-6-14)13-22-9-11-23(12-10-22)17-19-16(18)20-21-17/h5-8H,2-4,9-13H2,1H3,(H3,18,19,20,21).
What are the key properties of 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 314.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).