ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C13H13ClN4O2 — CID 6474773

IUPACethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1ncnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C13H13ClN4O2/c1-2-20-12(19)5-6-18-13(16-8-17-18)10-7-9(14)3-4-11(10)15/h3-8H,2,15H2,1H3/b6-5-
InChIKeyQWVNYBWNXRRADG-WAYWQWQTSA-N
MW292.73 g/mol
LogP2.21
Rot. Bonds4

About ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 6474773) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID6474773
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Nameethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\n1ncnc1-c1cc(Cl)ccc1N
InChIInChI=1S/C13H13ClN4O2/c1-2-20-12(19)5-6-18-13(16-8-17-18)10-7-9(14)3-4-11(10)15/h3-8H,2,15H2,1H3/b6-5-
InChIKeyQWVNYBWNXRRADG-WAYWQWQTSA-N
XLogP2.21
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 6474773) is ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1ncnc1-c1cc(Cl)ccc1N.
What is the InChIKey of ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is QWVNYBWNXRRADG-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-2-20-12(19)5-6-18-13(16-8-17-18)10-7-9(14)3-4-11(10)15/h3-8H,2,15H2,1H3/b6-5-.
What are the key properties of ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 292.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 6474773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).