ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate

C14H16ClN5O2 — CID 91697477

IUPACethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate
SMILESCCOC(=O)/C(Cl)=C(/C)Nc1nc(N)n(-c2ccccc2)n1
InChIInChI=1S/C14H16ClN5O2/c1-3-22-12(21)11(15)9(2)17-14-18-13(16)20(19-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H3,16,17,18,19)/b11-9+
InChIKeyWJYXXMGBYAJNAX-PKNBQFBNSA-N
MW321.77 g/mol
LogP2.29
Rot. Bonds5

About ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate

ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate (PubChem CID 91697477) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate
PubChem CID91697477
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Nameethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate
SMILESCCOC(=O)/C(Cl)=C(/C)Nc1nc(N)n(-c2ccccc2)n1
InChIInChI=1S/C14H16ClN5O2/c1-3-22-12(21)11(15)9(2)17-14-18-13(16)20(19-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H3,16,17,18,19)/b11-9+
InChIKeyWJYXXMGBYAJNAX-PKNBQFBNSA-N
XLogP2.29
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate (CID 91697477) is ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate is CCOC(=O)/C(Cl)=C(/C)Nc1nc(N)n(-c2ccccc2)n1.
What is the InChIKey of ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate?
The InChIKey is WJYXXMGBYAJNAX-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-3-22-12(21)11(15)9(2)17-14-18-13(16)20(19-14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H3,16,17,18,19)/b11-9+.
What are the key properties of ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate?
ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate has a molecular weight of 321.77 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate is sourced from PubChem (CID 91697477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).