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

C13H13ClN4O2 — CID 6474774

IUPACethyl (E)-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-AATRIKPKSA-N
MW292.73 g/mol
LogP2.21
Rot. Bonds4

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

ethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 6474774) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is ethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID6474774
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Nameethyl (E)-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-AATRIKPKSA-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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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386183
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589603
ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589604
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 6474773
cyclobutyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385870
ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385917
propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385921

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 6474774) is ethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-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 (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is QWVNYBWNXRRADG-AATRIKPKSA-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 (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
ethyl (E)-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 (E)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 6474774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).