methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate

C15H20N6O2 — CID 94939028

IUPACmethyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(N3CCN(C)CC3)cc2)c1N
InChIInChI=1S/C15H20N6O2/c1-19-7-9-20(10-8-19)11-3-5-12(6-4-11)21-14(16)13(17-18-21)15(22)23-2/h3-6H,7-10,16H2,1-2H3
InChIKeyHNRZDESXIFXJOV-UHFFFAOYSA-N
MW316.37 g/mol
LogP0.39
Rot. Bonds3

About methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate

methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (PubChem CID 94939028) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
PubChem CID94939028
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Namemethyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2ccc(N3CCN(C)CC3)cc2)c1N
InChIInChI=1S/C15H20N6O2/c1-19-7-9-20(10-8-19)11-3-5-12(6-4-11)21-14(16)13(17-18-21)15(22)23-2/h3-6H,7-10,16H2,1-2H3
InChIKeyHNRZDESXIFXJOV-UHFFFAOYSA-N
XLogP0.39
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
ethyl 5-amino-1-(4-carbamoylphenyl)triazole-4-carboxylate
CID 82195352
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
methyl 1-(4-chlorophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-6-oxopyridazine-3-carboxylate
CID 102358283
methyl 4-(4-methylpiperazin-1-yl)phthalazine-1-carboxylate
CID 6418780
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate (CID 94939028) is methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate is COC(=O)c1nnn(-c2ccc(N3CCN(C)CC3)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?
The InChIKey is HNRZDESXIFXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-19-7-9-20(10-8-19)11-3-5-12(6-4-11)21-14(16)13(17-18-21)15(22)23-2/h3-6H,7-10,16H2,1-2H3.
What are the key properties of methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate?
methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate has a molecular weight of 316.37 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 94939028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).