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

C14H15ClN4O3 — CID 7796667

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H15ClN4O3/c1-2-3-14(21)22-7-13(20)18-11-6-10(15)4-5-12(11)19-9-16-8-17-19/h4-6,8-9H,2-3,7H2,1H3,(H,18,20)
InChIKeyJYRUUMDEILTIIA-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.20
Rot. Bonds6

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

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate (PubChem CID 7796667) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
PubChem CID7796667
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C14H15ClN4O3/c1-2-3-14(21)22-7-13(20)18-11-6-10(15)4-5-12(11)19-9-16-8-17-19/h4-6,8-9H,2-3,7H2,1H3,(H,18,20)
InChIKeyJYRUUMDEILTIIA-UHFFFAOYSA-N
XLogP2.20
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
CID 8815692
[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] 5-chloro-2-fluorobenzoate
CID 8620603
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] 2-thiophen-3-ylacetate
CID 7968645
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
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] 4-propan-2-ylbenzoate
CID 7969145
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449232
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140929
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406157

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate (CID 7796667) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate?
The InChIKey is JYRUUMDEILTIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-2-3-14(21)22-7-13(20)18-11-6-10(15)4-5-12(11)19-9-16-8-17-19/h4-6,8-9H,2-3,7H2,1H3,(H,18,20).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate has a molecular weight of 322.75 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] butanoate is sourced from PubChem (CID 7796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).