3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide

C19H18BrN5O3 — CID 56527762

IUPAC3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CNC(=O)c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C19H18BrN5O3/c1-28-15-7-5-12(6-8-15)18-23-16(24-25-18)10-21-17(26)11-22-19(27)13-3-2-4-14(20)9-13/h2-9H,10-11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyAPBAYTXGKMUROH-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.29
Rot. Bonds7

About 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide

3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide (PubChem CID 56527762) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
PubChem CID56527762
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC Name3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CNC(=O)c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C19H18BrN5O3/c1-28-15-7-5-12(6-8-15)18-23-16(24-25-18)10-21-17(26)11-22-19(27)13-3-2-4-14(20)9-13/h2-9H,10-11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25)
InChIKeyAPBAYTXGKMUROH-UHFFFAOYSA-N
XLogP2.29
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524740
N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 56523981
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
3-bromo-N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 17435888
3-bromo-N-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 40789490
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524002
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
CID 56527807

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide (CID 56527762) is 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)CNC(=O)c3cccc(Br)c3)n2)cc1.
What is the InChIKey of 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is APBAYTXGKMUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c1-28-15-7-5-12(6-8-15)18-23-16(24-25-18)10-21-17(26)11-22-19(27)13-3-2-4-14(20)9-13/h2-9H,10-11H2,1H3,(H,21,26)(H,22,27)(H,23,24,25).
What are the key properties of 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 444.29 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 56527762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).