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

C15H22N6O — CID 122607699

IUPAC3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(OCCN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C15H22N6O/c1-12-2-4-13(5-3-12)22-11-10-20-6-8-21(9-7-20)15-17-14(16)18-19-15/h2-5H,6-11H2,1H3,(H3,16,17,18,19)
InChIKeyZHHOBWBYEBWDBE-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.90
Rot. Bonds5

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

3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 122607699) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID122607699
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(OCCN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C15H22N6O/c1-12-2-4-13(5-3-12)22-11-10-20-6-8-21(9-7-20)15-17-14(16)18-19-15/h2-5H,6-11H2,1H3,(H3,16,17,18,19)
InChIKeyZHHOBWBYEBWDBE-UHFFFAOYSA-N
XLogP0.90
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
CID 167752461
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4,6-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine
CID 12962125
N,N-dimethyl-2-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]ethanamine
CID 118464703
2-[4-[2-(4-propoxyphenoxy)ethyl]piperazin-1-yl]pyrimidine
CID 86976676
3-[4-(3-phenylpropyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267639
1-(azetidin-3-yl)-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 66203150
1-[4-(5-amino-1H-1,2,4-triazol-3-yl)piperazin-1-yl]-2-phenoxyethanone
CID 118165179
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
4-fluoro-4-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine
CID 59343379

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 122607699) is 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Cc1ccc(OCCN2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ZHHOBWBYEBWDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-12-2-4-13(5-3-12)22-11-10-20-6-8-21(9-7-20)15-17-14(16)18-19-15/h2-5H,6-11H2,1H3,(H3,16,17,18,19).
What are the key properties of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 302.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 122607699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).