2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide

C19H18BrN5O2 — CID 51701489

IUPAC2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1
InChIInChI=1S/C19H18BrN5O2/c1-2-4-18(26)23-13-5-3-6-14(9-13)24-19(27)16-10-15(7-8-17(16)20)25-11-21-22-12-25/h3,5-12H,2,4H2,1H3,(H,23,26)(H,24,27)
InChIKeyFJNGQVNIHSBNFX-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.02
Rot. Bonds6

About 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide

2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 51701489) has the molecular formula C19H18BrN5O2 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID51701489
Molecular FormulaC19H18BrN5O2
Molecular Weight428.29 g/mol
Exact Mass427.06
IUPAC Name2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESCCCC(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1
InChIInChI=1S/C19H18BrN5O2/c1-2-4-18(26)23-13-5-3-6-14(9-13)24-19(27)16-10-15(7-8-17(16)20)25-11-21-22-12-25/h3,5-12H,2,4H2,1H3,(H,23,26)(H,24,27)
InChIKeyFJNGQVNIHSBNFX-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(butanoylamino)phenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 2986226
2-bromo-N-(4-bromophenyl)-5-(1,2,4-triazol-4-yl)benzamide
CID 51701461
2-bromo-N-[3-(butanoylamino)phenyl]-4-fluorobenzamide
CID 53245435
3-(butanoylamino)-N-(1,2,4-triazol-4-yl)benzamide
CID 21369517
N-[3-(butanoylamino)phenyl]-2-chlorobenzamide
CID 17187534
N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 87026220
2-bromo-N-[3-(butanoylamino)phenyl]-6-chlorobenzamide
CID 53245483
2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 51701480
2-bromo-N-[(1R)-1-phenylethyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 51701500
5-bromo-N-[3-(butanoylamino)phenyl]-2-propan-2-yloxybenzamide
CID 17187649
N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
CID 17187674
3-[[2-chloro-5-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
CID 6955830

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide (CID 51701489) is 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is CCCC(=O)Nc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)c1.
What is the InChIKey of 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is FJNGQVNIHSBNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2/c1-2-4-18(26)23-13-5-3-6-14(9-13)24-19(27)16-10-15(7-8-17(16)20)25-11-21-22-12-25/h3,5-12H,2,4H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide?
2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 428.29 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(butanoylamino)phenyl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 51701489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).