[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate

C19H23ClN4O3 — CID 8815692

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H23ClN4O3/c20-15-7-8-17(24-13-21-12-22-24)16(10-15)23-18(25)11-27-19(26)9-6-14-4-2-1-3-5-14/h7-8,10,12-14H,1-6,9,11H2,(H,23,25)
InChIKeyNINRNXDMTKZUCD-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.76
Rot. Bonds7

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 8815692) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID8815692
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H23ClN4O3/c20-15-7-8-17(24-13-21-12-22-24)16(10-15)23-18(25)11-27-19(26)9-6-14-4-2-1-3-5-14/h7-8,10,12-14H,1-6,9,11H2,(H,23,25)
InChIKeyNINRNXDMTKZUCD-UHFFFAOYSA-N
XLogP3.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.76
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] butanoate
CID 7796667
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751603
[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-[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
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140929
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55311559
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-(thiophene-3-carbonylamino)butanoate
CID 30406157
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 43001142
[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

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate (CID 8815692) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate is O=C(COC(=O)CCC1CCCCC1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is NINRNXDMTKZUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c20-15-7-8-17(24-13-21-12-22-24)16(10-15)23-18(25)11-27-19(26)9-6-14-4-2-1-3-5-14/h7-8,10,12-14H,1-6,9,11H2,(H,23,25).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 390.87 g/mol, XLogP of 3.76, 7 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] 3-cyclohexylpropanoate is sourced from PubChem (CID 8815692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).