[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C17H13ClN4O4 — CID 7852178

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H13ClN4O4/c18-12-3-5-15(22-11-19-10-20-22)14(8-12)21-16(23)9-26-17(24)6-4-13-2-1-7-25-13/h1-8,10-11H,9H2,(H,21,23)/b6-4+
InChIKeyVKMMKPRKSXYYPM-GQCTYLIASA-N
MW372.77 g/mol
LogP2.71
Rot. Bonds6

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7852178) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7852178
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H13ClN4O4/c18-12-3-5-15(22-11-19-10-20-22)14(8-12)21-16(23)9-26-17(24)6-4-13-2-1-7-25-13/h1-8,10-11H,9H2,(H,21,23)/b6-4+
InChIKeyVKMMKPRKSXYYPM-GQCTYLIASA-N
XLogP2.71
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylphenoxy)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 17417004
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-methyl-2-furamide
CID 24980893
5-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
CID 18084470
N-[5-chloranyl-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-fluoranylphenoxy)ethanamide
CID 18170239
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-nitro-2-furamide
CID 24981106
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide
CID 24982705
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]furan-2-carboxamide
CID 16342798
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxypropanamide
CID 18084481
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 18084506
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-ethoxyphenoxy)acetamide
CID 24687338
[2-[5-Chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791386
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 7815095

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7852178) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccco1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is VKMMKPRKSXYYPM-GQCTYLIASA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-12-3-5-15(22-11-19-10-20-22)14(8-12)21-16(23)9-26-17(24)6-4-13-2-1-7-25-13/h1-8,10-11H,9H2,(H,21,23)/b6-4+.
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 372.77 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7852178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).