methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate

C17H24N6O2 — CID 169052087

IUPACmethyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(N)c2)nn1
InChIInChI=1S/C17H24N6O2/c1-11-8-22(9-12(2)21(11)3)16-6-5-13(7-14(16)18)23-10-15(19-20-23)17(24)25-4/h5-7,10-12H,8-9,18H2,1-4H3/t11-,12+
InChIKeyAFUNAVAMWPLCPD-TXEJJXNPSA-N
MW344.42 g/mol
LogP1.16
Rot. Bonds3

About methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate

methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate (PubChem CID 169052087) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate
PubChem CID169052087
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Namemethyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(N)c2)nn1
InChIInChI=1S/C17H24N6O2/c1-11-8-22(9-12(2)21(11)3)16-6-5-13(7-14(16)18)23-10-15(19-20-23)17(24)25-4/h5-7,10-12H,8-9,18H2,1-4H3/t11-,12+
InChIKeyAFUNAVAMWPLCPD-TXEJJXNPSA-N
XLogP1.16
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
1-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)triazole-4-carboxamide
CID 169052523
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007
(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
CID 59910018
[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium
CID 59909908
5-(trifluoromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543002
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate (CID 169052087) is methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2ccc(N3C[C@@H](C)N(C)[C@@H](C)C3)c(N)c2)nn1.
What is the InChIKey of methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate?
The InChIKey is AFUNAVAMWPLCPD-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11-8-22(9-12(2)21(11)3)16-6-5-13(7-14(16)18)23-10-15(19-20-23)17(24)25-4/h5-7,10-12H,8-9,18H2,1-4H3/t11-,12+.
What are the key properties of methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate?
methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-amino-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 169052087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).