[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

C17H14ClN5O5 — CID 7879742

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H14ClN5O5/c18-11-3-4-13(23-10-19-9-21-23)12(6-11)22-15(24)8-28-16(25)7-20-17(26)14-2-1-5-27-14/h1-6,9-10H,7-8H2,(H,20,26)(H,22,24)
InChIKeyJOZHTQGFFGCPOQ-UHFFFAOYSA-N
MW403.78 g/mol
LogP1.43
Rot. Bonds7

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (PubChem CID 7879742) has the molecular formula C17H14ClN5O5 and a molecular weight of 403.78 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
PubChem CID7879742
Molecular FormulaC17H14ClN5O5
Molecular Weight403.78 g/mol
Exact Mass403.07
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H14ClN5O5/c18-11-3-4-13(23-10-19-9-21-23)12(6-11)22-15(24)8-28-16(25)7-20-17(26)14-2-1-5-27-14/h1-6,9-10H,7-8H2,(H,20,26)(H,22,24)
InChIKeyJOZHTQGFFGCPOQ-UHFFFAOYSA-N
XLogP1.43
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (CID 7879742) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate is O=C(COC(=O)CNC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
The InChIKey is JOZHTQGFFGCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O5/c18-11-3-4-13(23-10-19-9-21-23)12(6-11)22-15(24)8-28-16(25)7-20-17(26)14-2-1-5-27-14/h1-6,9-10H,7-8H2,(H,20,26)(H,22,24).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate has a molecular weight of 403.78 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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] 2-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 7879742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).