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

C15H11ClN6O3 — CID 7985556

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C15H11ClN6O3/c16-10-1-2-13(22-9-18-8-20-22)11(5-10)21-14(23)7-25-15(24)12-6-17-3-4-19-12/h1-6,8-9H,7H2,(H,21,23)
InChIKeyXXCBHUUSAIVRQC-UHFFFAOYSA-N
MW358.75 g/mol
LogP1.51
Rot. Bonds5

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

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7985556) has the molecular formula C15H11ClN6O3 and a molecular weight of 358.75 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7985556
Molecular FormulaC15H11ClN6O3
Molecular Weight358.75 g/mol
Exact Mass358.06
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C15H11ClN6O3/c16-10-1-2-13(22-9-18-8-20-22)11(5-10)21-14(23)7-25-15(24)12-6-17-3-4-19-12/h1-6,8-9H,7H2,(H,21,23)
InChIKeyXXCBHUUSAIVRQC-UHFFFAOYSA-N
XLogP1.51
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(pyrazin-2-ylamino)benzoate
CID 155948373
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7702201
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665409
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7968645
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 31527310
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140929

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate (CID 7985556) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is XXCBHUUSAIVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O3/c16-10-1-2-13(22-9-18-8-20-22)11(5-10)21-14(23)7-25-15(24)12-6-17-3-4-19-12/h1-6,8-9H,7H2,(H,21,23).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 358.75 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 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] pyrazine-2-carboxylate is sourced from PubChem (CID 7985556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).