ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate

C18H24N4O2 — CID 169399651

IUPACethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1CN1CCC(C)CC1
InChIInChI=1S/C18H24N4O2/c1-3-24-18(23)17-16(19-21-20-17)15-7-5-4-6-14(15)12-22-10-8-13(2)9-11-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,20,21)
InChIKeyIOVWZADPPQFCOQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.88
Rot. Bonds5

About ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399651) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169399651
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nameethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1CN1CCC(C)CC1
InChIInChI=1S/C18H24N4O2/c1-3-24-18(23)17-16(19-21-20-17)15-7-5-4-6-14(15)12-22-10-8-13(2)9-11-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,20,21)
InChIKeyIOVWZADPPQFCOQ-UHFFFAOYSA-N
XLogP2.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399574
ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400692
ethyl 5-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400888
ethyl 5-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400547
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
4-bromo-5-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 55885338

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate (CID 169399651) is ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1CN1CCC(C)CC1.
What is the InChIKey of ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is IOVWZADPPQFCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-24-18(23)17-16(19-21-20-17)15-7-5-4-6-14(15)12-22-10-8-13(2)9-11-22/h4-7,13H,3,8-12H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(4-methylpiperidin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).