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

C14H20N6 — CID 13267632

IUPAC3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C14H20N6/c1-11-2-4-12(5-3-11)10-19-6-8-20(9-7-19)14-16-13(15)17-18-14/h2-5H,6-10H2,1H3,(H3,15,16,17,18)
InChIKeyXQMSJAYBKARVAE-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.02
Rot. Bonds3

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

3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267632) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267632
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C14H20N6/c1-11-2-4-12(5-3-11)10-19-6-8-20(9-7-19)14-16-13(15)17-18-14/h2-5H,6-10H2,1H3,(H3,15,16,17,18)
InChIKeyXQMSJAYBKARVAE-UHFFFAOYSA-N
XLogP1.02
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-cyclopropylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165260
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165413
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[2-(4-methylphenyl)ethyl]piperidin-4-amine
CID 118165472
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645
5-(4-benzylpiperazino)-1H-1,2,4-triazol-3-ylamine
CID 1485849
5-[4-(Diphenylmethyl)-1-piperazinyl]-1H-1,2,4-triazol-3-amine
CID 1485885
5-[4-(2,6-dimethylphenyl)piperazino]-1H-1,2,4-triazol-3-amine
CID 1485884
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-tert-butylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165445
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-amine
CID 118165625
N-(4-methylbenzyl)-N-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]amine
CID 834426
1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-
CID 6491997
3-{4-[(4-Fluorophenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267632) is 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Cc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is XQMSJAYBKARVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-11-2-4-12(5-3-11)10-19-6-8-20(9-7-19)14-16-13(15)17-18-14/h2-5H,6-10H2,1H3,(H3,15,16,17,18).
What are the key properties of 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 272.36 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).