3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide

C19H18BrN5O2 — CID 78875761

IUPAC3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
SMILESCCn1cnnc1-c1cccc(NC(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrN5O2/c1-2-25-12-22-24-18(25)13-5-4-8-16(10-13)23-17(26)11-21-19(27)14-6-3-7-15(20)9-14/h3-10,12H,2,11H2,1H3,(H,21,27)(H,23,26)
InChIKeyLTQRBXKGPGWYIQ-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.10
Rot. Bonds6

About 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide

3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide (PubChem CID 78875761) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
PubChem CID78875761
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC Name3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
SMILESCCn1cnnc1-c1cccc(NC(=O)CNC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H18BrN5O2/c1-2-25-12-22-24-18(25)13-5-4-8-16(10-13)23-17(26)11-21-19(27)14-6-3-7-15(20)9-14/h3-10,12H,2,11H2,1H3,(H,21,27)(H,23,26)
InChIKeyLTQRBXKGPGWYIQ-UHFFFAOYSA-N
XLogP3.10
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-chloro-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32581878
2-(4-bromophenoxy)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 31917587
4-acetamido-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 32582091
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3,5-difluorobenzamide
CID 32572893
3-[(3-bromobenzoyl)amino]-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 86935598
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 32577899
4-tert-butyl-N-[2-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 38313833
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119856932
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 32582171
2-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methoxybenzamide
CID 32572851
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 32580860

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide (CID 78875761) is 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide is CCn1cnnc1-c1cccc(NC(=O)CNC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
The InChIKey is LTQRBXKGPGWYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-2-25-12-22-24-18(25)13-5-4-8-16(10-13)23-17(26)11-21-19(27)14-6-3-7-15(20)9-14/h3-10,12H,2,11H2,1H3,(H,21,27)(H,23,26).
What are the key properties of 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide has a molecular weight of 428.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 78875761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).