ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate

C18H21N3O2 — CID 121340210

IUPACethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nnc(C2Cc3ccccc3C2)n1CC
InChIInChI=1S/C18H21N3O2/c1-3-21-16(9-10-17(22)23-4-2)19-20-18(21)15-11-13-7-5-6-8-14(13)12-15/h5-10,15H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyXTSWCBWCWOEPBR-MDZDMXLPSA-N
MW311.39 g/mol
LogP2.76
Rot. Bonds5

About ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate

ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate (PubChem CID 121340210) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate
PubChem CID121340210
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Nameethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nnc(C2Cc3ccccc3C2)n1CC
InChIInChI=1S/C18H21N3O2/c1-3-21-16(9-10-17(22)23-4-2)19-20-18(21)15-11-13-7-5-6-8-14(13)12-15/h5-10,15H,3-4,11-12H2,1-2H3/b10-9+
InChIKeyXTSWCBWCWOEPBR-MDZDMXLPSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate (CID 121340210) is ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1nnc(C2Cc3ccccc3C2)n1CC.
What is the InChIKey of ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate?
The InChIKey is XTSWCBWCWOEPBR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-21-16(9-10-17(22)23-4-2)19-20-18(21)15-11-13-7-5-6-8-14(13)12-15/h5-10,15H,3-4,11-12H2,1-2H3/b10-9+.
What are the key properties of ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate?
ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate has a molecular weight of 311.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoate is sourced from PubChem (CID 121340210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).