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

C19H27N5O2 — CID 169400692

IUPACethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(CN2CCN(C)CC2)c(C)cc1C
InChIInChI=1S/C19H27N5O2/c1-5-26-19(25)18-17(20-22-21-18)16-11-15(13(2)10-14(16)3)12-24-8-6-23(4)7-9-24/h10-11H,5-9,12H2,1-4H3,(H,20,21,22)
InChIKeyCOLCPLUUZFSNEQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.01
Rot. Bonds5

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

ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400692) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400692
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nameethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(CN2CCN(C)CC2)c(C)cc1C
InChIInChI=1S/C19H27N5O2/c1-5-26-19(25)18-17(20-22-21-18)16-11-15(13(2)10-14(16)3)12-24-8-6-23(4)7-9-24/h10-11H,5-9,12H2,1-4H3,(H,20,21,22)
InChIKeyCOLCPLUUZFSNEQ-UHFFFAOYSA-N
XLogP2.01
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate (CID 169400692) is ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(CN2CCN(C)CC2)c(C)cc1C.
What is the InChIKey of ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is COLCPLUUZFSNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-26-19(25)18-17(20-22-21-18)16-11-15(13(2)10-14(16)3)12-24-8-6-23(4)7-9-24/h10-11H,5-9,12H2,1-4H3,(H,20,21,22).
What are the key properties of ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).