ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate

C16H21N5O2 — CID 169401471

IUPACethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C16H21N5O2/c1-3-23-16(22)15-14(17-19-18-15)12-5-4-6-13(11-12)21-9-7-20(2)8-10-21/h4-6,11H,3,7-10H2,1-2H3,(H,17,18,19)
InChIKeyUSCSNHUPKMJPBG-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.40
Rot. Bonds4

About ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401471) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401471
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Nameethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C16H21N5O2/c1-3-23-16(22)15-14(17-19-18-15)12-5-4-6-13(11-12)21-9-7-20(2)8-10-21/h4-6,11H,3,7-10H2,1-2H3,(H,17,18,19)
InChIKeyUSCSNHUPKMJPBG-UHFFFAOYSA-N
XLogP1.40
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169399959
ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
CID 169401310
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400692
ethyl 5-(2-hydroxy-4-morpholin-4-ylphenyl)-2H-triazole-4-carboxylate
CID 169400304
ethyl 5-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]-2H-triazole-4-carboxylate
CID 169401666
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate (CID 169401471) is ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is USCSNHUPKMJPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-23-16(22)15-14(17-19-18-15)12-5-4-6-13(11-12)21-9-7-20(2)8-10-21/h4-6,11H,3,7-10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).