4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

C17H15IN4O2 — CID 56524317

IUPAC4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc(I)cc3)n2)cc1
InChIInChI=1S/C17H15IN4O2/c1-24-14-8-4-11(5-9-14)16-20-15(21-22-16)10-19-17(23)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyKPEQCTCLALSMHW-UHFFFAOYSA-N
MW434.24 g/mol
LogP3.01
Rot. Bonds5

About 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 56524317) has the molecular formula C17H15IN4O2 and a molecular weight of 434.24 g/mol. Its IUPAC name is 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID56524317
Molecular FormulaC17H15IN4O2
Molecular Weight434.24 g/mol
Exact Mass434.02
IUPAC Name4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3ccc(I)cc3)n2)cc1
InChIInChI=1S/C17H15IN4O2/c1-24-14-8-4-11(5-9-14)16-20-15(21-22-16)10-19-17(23)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyKPEQCTCLALSMHW-UHFFFAOYSA-N
XLogP3.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524367
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
4-(benzimidazol-1-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56523639
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
5-(4-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 56527832
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 56524317) is 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)c3ccc(I)cc3)n2)cc1.
What is the InChIKey of 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is KPEQCTCLALSMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O2/c1-24-14-8-4-11(5-9-14)16-20-15(21-22-16)10-19-17(23)12-2-6-13(18)7-3-12/h2-9H,10H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 434.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 56524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).