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

C15H23N7 — CID 13267638

IUPAC3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C15H23N7/c1-20(2)13-5-3-12(4-6-13)11-21-7-9-22(10-8-21)15-17-14(16)18-19-15/h3-6H,7-11H2,1-2H3,(H3,16,17,18,19)
InChIKeyHDGPQRZCYXESNF-UHFFFAOYSA-N
MW301.40 g/mol
LogP0.78
Rot. Bonds4

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

3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267638) has the molecular formula C15H23N7 and a molecular weight of 301.40 g/mol. Its IUPAC name is 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267638
Molecular FormulaC15H23N7
Molecular Weight301.40 g/mol
Exact Mass301.20
IUPAC Name3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C15H23N7/c1-20(2)13-5-3-12(4-6-13)11-21-7-9-22(10-8-21)15-17-14(16)18-19-15/h3-6H,7-11H2,1-2H3,(H3,16,17,18,19)
InChIKeyHDGPQRZCYXESNF-UHFFFAOYSA-N
XLogP0.78
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
5-(4-Phenyl-1-piperazinyl)-1H-1,2,4-triazol-3-amine
CID 2764704
N'-[5-(3,4-dimethylanilino)-1H-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide
CID 9632020
N-[4-(diethylamino)benzyl]-1-propyl-1H-tetrazol-5-amine
CID 834702
(4-Amino-benzyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 851534
5-(4-benzylpiperazino)-1H-1,2,4-triazol-3-ylamine
CID 1485849
N-{4-[(4-methylbenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851516
1-butyl-N-[4-(diethylamino)benzyl]-1H-tetrazol-5-amine
CID 1817984
5-[4-(4-fluorophenyl)piperazino]-1-methyl-1H-1,2,4-triazol-3-amine
CID 2764707
N-[[4-(diethylamino)phenyl]methyl]-1-methyltetrazol-5-amine
CID 4725596
N-[4-(dimethylamino)benzyl]-1H-1,2,4-triazol-5-amine
CID 913757
5-[4-(2,6-dimethylphenyl)piperazino]-1H-1,2,4-triazol-3-amine
CID 1485884

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267638) is 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is CN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is HDGPQRZCYXESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7/c1-20(2)13-5-3-12(4-6-13)11-21-7-9-22(10-8-21)15-17-14(16)18-19-15/h3-6H,7-11H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 301.40 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).