2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide

C20H18Cl2N4O2 — CID 90541943

IUPAC2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl2N4O2/c21-14-8-9-17(22)16(12-14)19(27)23-10-11-25-20(28)26(15-4-2-1-3-5-15)18(24-25)13-6-7-13/h1-5,8-9,12-13H,6-7,10-11H2,(H,23,27)
InChIKeyOVPSAISRHKAQMX-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.65
Rot. Bonds6

About 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide

2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide (PubChem CID 90541943) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
PubChem CID90541943
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl2N4O2/c21-14-8-9-17(22)16(12-14)19(27)23-10-11-25-20(28)26(15-4-2-1-3-5-15)18(24-25)13-6-7-13/h1-5,8-9,12-13H,6-7,10-11H2,(H,23,27)
InChIKeyOVPSAISRHKAQMX-UHFFFAOYSA-N
XLogP3.65
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541942
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 90542095
1-(4-chlorophenyl)-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 90541991
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90541870
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 71793444
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 90542048
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(diethylsulfamoyl)benzamide
CID 90541993
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 71793411
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide (CID 90541943) is 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide is O=C(NCCn1nc(C2CC2)n(-c2ccccc2)c1=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide?
The InChIKey is OVPSAISRHKAQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2/c21-14-8-9-17(22)16(12-14)19(27)23-10-11-25-20(28)26(15-4-2-1-3-5-15)18(24-25)13-6-7-13/h1-5,8-9,12-13H,6-7,10-11H2,(H,23,27).
What are the key properties of 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide?
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide has a molecular weight of 417.30 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 90541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).