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

C15H22N6 — CID 14450381

IUPAC3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(C)c(CN2CCN(c3n[nH]c(N)n3)CC2)c1
InChIInChI=1S/C15H22N6/c1-11-3-4-12(2)13(9-11)10-20-5-7-21(8-6-20)15-17-14(16)18-19-15/h3-4,9H,5-8,10H2,1-2H3,(H3,16,17,18,19)
InChIKeyAHJWOZVFHPELRC-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.33
Rot. Bonds3

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

3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 14450381) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID14450381
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(C)c(CN2CCN(c3n[nH]c(N)n3)CC2)c1
InChIInChI=1S/C15H22N6/c1-11-3-4-12(2)13(9-11)10-20-5-7-21(8-6-20)15-17-14(16)18-19-15/h3-4,9H,5-8,10H2,1-2H3,(H3,16,17,18,19)
InChIKeyAHJWOZVFHPELRC-UHFFFAOYSA-N
XLogP1.33
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 14450381) is 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Cc1ccc(C)c(CN2CCN(c3n[nH]c(N)n3)CC2)c1.
What is the InChIKey of 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is AHJWOZVFHPELRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-11-3-4-12(2)13(9-11)10-20-5-7-21(8-6-20)15-17-14(16)18-19-15/h3-4,9H,5-8,10H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 286.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 14450381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).