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

C15H11ClN4O4 — CID 7814019

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C15H11ClN4O4/c16-10-3-4-12(20-9-17-8-18-20)11(6-10)19-14(21)7-24-15(22)13-2-1-5-23-13/h1-6,8-9H,7H2,(H,19,21)
InChIKeyVIUUIIQNHRFUMM-UHFFFAOYSA-N
MW346.73 g/mol
LogP2.31
Rot. Bonds5

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

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate (PubChem CID 7814019) has the molecular formula C15H11ClN4O4 and a molecular weight of 346.73 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate
PubChem CID7814019
Molecular FormulaC15H11ClN4O4
Molecular Weight346.73 g/mol
Exact Mass346.05
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C15H11ClN4O4/c16-10-3-4-12(20-9-17-8-18-20)11(6-10)19-14(21)7-24-15(22)13-2-1-5-23-13/h1-6,8-9H,7H2,(H,19,21)
InChIKeyVIUUIIQNHRFUMM-UHFFFAOYSA-N
XLogP2.31
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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] furan-2-carboxylate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate (CID 7814019) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate is O=C(COC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is VIUUIIQNHRFUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4/c16-10-3-4-12(20-9-17-8-18-20)11(6-10)19-14(21)7-24-15(22)13-2-1-5-23-13/h1-6,8-9H,7H2,(H,19,21).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 346.73 g/mol, XLogP of 2.31, 5 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] furan-2-carboxylate is sourced from PubChem (CID 7814019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).