ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate

C21H31N5O3 — CID 12774365

IUPACethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(NCCCCOc2cccc(CN3CCCCC3)c2)n[nH]1
InChIInChI=1S/C21H31N5O3/c1-2-28-20(27)19-23-21(25-24-19)22-11-4-7-14-29-18-10-8-9-17(15-18)16-26-12-5-3-6-13-26/h8-10,15H,2-7,11-14,16H2,1H3,(H2,22,23,24,25)
InChIKeyHYJCGRMJIRPKIT-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.24
Rot. Bonds11

About ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 12774365) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate
PubChem CID12774365
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nameethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(NCCCCOc2cccc(CN3CCCCC3)c2)n[nH]1
InChIInChI=1S/C21H31N5O3/c1-2-28-20(27)19-23-21(25-24-19)22-11-4-7-14-29-18-10-8-9-17(15-18)16-26-12-5-3-6-13-26/h8-10,15H,2-7,11-14,16H2,1H3,(H2,22,23,24,25)
InChIKeyHYJCGRMJIRPKIT-UHFFFAOYSA-N
XLogP3.24
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Loxtidine
CID 55473
1-[3-(1-azabicyclo[3.2.1]octan-5-yloxy)phenyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]methanamine
CID 56710434
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine
CID 71928003
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(3-propan-2-yloxyphenyl)methyl]morpholine
CID 72141690
3-{[4-(5-cyclopropyl-4H-1,2,4-triazol-3-yl)piperidino]methyl}phenyl methyl ether
CID 53192274
1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine
CID 46988352
1-Methyl-5-((3-(3-(1-piperidinylmethyl)phenoxy)propyl)amino)-1H-1,2,4-triazole-3-carboxylic acid
CID 149822
2-methyl-N-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 12774371
4-[5-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1H-1,2,4-triazol-3-yl]morpholine
CID 163488688
Ethyl 6-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxylate
CID 165401287
ethyl 3-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381324
ethyl 3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 81284230

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate (CID 12774365) is ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(NCCCCOc2cccc(CN3CCCCC3)c2)n[nH]1.
What is the InChIKey of ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is HYJCGRMJIRPKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-2-28-20(27)19-23-21(25-24-19)22-11-4-7-14-29-18-10-8-9-17(15-18)16-26-12-5-3-6-13-26/h8-10,15H,2-7,11-14,16H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(piperidin-1-ylmethyl)phenoxy]butylamino]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 12774365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).