N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide

C13H24IN5O — CID 155459745

IUPACN-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCn1cc(CN(I)C(C)C)nn1
InChIInChI=1S/C13H24IN5O/c1-10(2)13(20)15-6-5-7-18-8-12(16-17-18)9-19(14)11(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,20)
InChIKeyCHOKJOYKUVBWTH-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.00
Rot. Bonds8

About N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide

N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide (PubChem CID 155459745) has the molecular formula C13H24IN5O and a molecular weight of 393.27 g/mol. Its IUPAC name is N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide
PubChem CID155459745
Molecular FormulaC13H24IN5O
Molecular Weight393.27 g/mol
Exact Mass393.10
IUPAC NameN-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCn1cc(CN(I)C(C)C)nn1
InChIInChI=1S/C13H24IN5O/c1-10(2)13(20)15-6-5-7-18-8-12(16-17-18)9-19(14)11(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,20)
InChIKeyCHOKJOYKUVBWTH-UHFFFAOYSA-N
XLogP2.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
CID 158277877
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-propan-2-ylacetamide
CID 66270629
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281
2-[4-[[[1-(2-acetamidoethyl)triazol-4-yl]methyl-methylamino]methyl]triazol-1-yl]ethylcarbamic acid
CID 155400255
N-[2-[1-[3-(ethylamino)propyl]triazol-4-yl]ethyl]acetamide
CID 170201876
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N,N,4-trimethylpentanamide
CID 66268924
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide (CID 155459745) is N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCn1cc(CN(I)C(C)C)nn1.
What is the InChIKey of N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide?
The InChIKey is CHOKJOYKUVBWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24IN5O/c1-10(2)13(20)15-6-5-7-18-8-12(16-17-18)9-19(14)11(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,20).
What are the key properties of N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide?
N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide has a molecular weight of 393.27 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[iodo(propan-2-yl)amino]methyl]triazol-1-yl]propyl]-2-methylpropanamide is sourced from PubChem (CID 155459745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).