3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide

C20H20BrN5O2 — CID 86935598

IUPAC3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1cnnc1CCNC(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C20H20BrN5O2/c1-2-26-13-23-25-18(26)9-10-22-19(27)15-6-4-8-17(12-15)24-20(28)14-5-3-7-16(21)11-14/h3-8,11-13H,2,9-10H2,1H3,(H,22,27)(H,24,28)
InChIKeyIDIFGWSMWLTAOV-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.29
Rot. Bonds7

About 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide

3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 86935598) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID86935598
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1cnnc1CCNC(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C20H20BrN5O2/c1-2-26-13-23-25-18(26)9-10-22-19(27)15-6-4-8-17(12-15)24-20(28)14-5-3-7-16(21)11-14/h3-8,11-13H,2,9-10H2,1H3,(H,22,27)(H,24,28)
InChIKeyIDIFGWSMWLTAOV-UHFFFAOYSA-N
XLogP3.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 78875761
3-(2-amino-6-methylpyrimidin-4-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118775753
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
CID 56884659
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71998642
N-[2-[5-[(3-bromobenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]-3-fluorobenzamide
CID 46270397
4-[(3-bromobenzoyl)amino]-2-hydroxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 112824282
5-bromo-2-chloro-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32581878
3-[(3-bromobenzoyl)amino]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 112832627
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoic acid
CID 63330396
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 72928708
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131905838

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 86935598) is 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1cnnc1CCNC(=O)c1cccc(NC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is IDIFGWSMWLTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-2-26-13-23-25-18(26)9-10-22-19(27)15-6-4-8-17(12-15)24-20(28)14-5-3-7-16(21)11-14/h3-8,11-13H,2,9-10H2,1H3,(H,22,27)(H,24,28).
What are the key properties of 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 442.32 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 86935598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).