ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

C14H18N4O2 — CID 104548889

IUPACethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2CCNC)n[nH]1
InChIInChI=1S/C14H18N4O2/c1-3-20-14(19)13-16-12(17-18-13)11-7-5-4-6-10(11)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3,(H,16,17,18)
InChIKeyBJUNSIXSAFTJJR-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.41
Rot. Bonds6

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

ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 104548889) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID104548889
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2CCNC)n[nH]1
InChIInChI=1S/C14H18N4O2/c1-3-20-14(19)13-16-12(17-18-13)11-7-5-4-6-10(11)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3,(H,16,17,18)
InChIKeyBJUNSIXSAFTJJR-UHFFFAOYSA-N
XLogP1.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 104548889) is ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccccc2CCNC)n[nH]1.
What is the InChIKey of ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is BJUNSIXSAFTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-20-14(19)13-16-12(17-18-13)11-7-5-4-6-10(11)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-(methylamino)ethyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 104548889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).