2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide

C15H20IN5O — CID 51039201

IUPAC2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide
SMILESCCN(CC)CC(=O)NCc1cn(-c2ccc(I)cc2)nn1
InChIInChI=1S/C15H20IN5O/c1-3-20(4-2)11-15(22)17-9-13-10-21(19-18-13)14-7-5-12(16)6-8-14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,22)
InChIKeyYESZQQZRAPCPKM-UHFFFAOYSA-N
MW413.26 g/mol
LogP1.83
Rot. Bonds7

About 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide

2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide (PubChem CID 51039201) has the molecular formula C15H20IN5O and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide
PubChem CID51039201
Molecular FormulaC15H20IN5O
Molecular Weight413.26 g/mol
Exact Mass413.07
IUPAC Name2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide
SMILESCCN(CC)CC(=O)NCc1cn(-c2ccc(I)cc2)nn1
InChIInChI=1S/C15H20IN5O/c1-3-20(4-2)11-15(22)17-9-13-10-21(19-18-13)14-7-5-12(16)6-8-14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,22)
InChIKeyYESZQQZRAPCPKM-UHFFFAOYSA-N
XLogP1.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
CID 155554765
(1-phenyl-1H-1,2,3-triazol-4-yl)methanamine
CID 18526002
(2S)-N-hydroxy-4-methyl-2-[(1-phenyltriazol-4-yl)methylcarbamoylamino]pentanamide
CID 141520770
2-(diethylamino)-N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]acetamide
CID 51039202
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554
1-[[1-(4-Fluorophenyl)triazol-4-yl]methyl]-5-iodopyrimidine-2,4-dione
CID 137633667
N-[3-(diethylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 162663698
2-[4-(2-azidoethyl)triazol-1-yl]-N-[4-[[2-[4-(2-azidoethyl)triazol-1-yl]acetyl]amino]phenyl]acetamide
CID 168271291
N-cycloheptyl-1-(4-fluorophenyl)-1H-1,2,3-triazole-4-carboxamide
CID 23610473
4-[4-(4-Phenylpiperazinilmetil)-1H-1,2,3-triazol-4-yl]acetamide
CID 46228601
1-phenyl-1,2,3-triazole-4-N-phenylcarboxamide
CID 46686054
{[2-(4-Guanidinomethyl[1,2,3]triazol-1-yl)acetyl]phenylamino}-acetic Acid
CID 49782807

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide (CID 51039201) is 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide is CCN(CC)CC(=O)NCc1cn(-c2ccc(I)cc2)nn1.
What is the InChIKey of 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide?
The InChIKey is YESZQQZRAPCPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN5O/c1-3-20(4-2)11-15(22)17-9-13-10-21(19-18-13)14-7-5-12(16)6-8-14/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,22).
What are the key properties of 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide?
2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide has a molecular weight of 413.26 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[[1-(4-iodophenyl)triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 51039201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).