2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide

C11H18IN5O2 — CID 166706142

IUPAC2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide
SMILESCC(C)C(=O)CCn1cc(CC(NI)C(N)=O)nn1
InChIInChI=1S/C11H18IN5O2/c1-7(2)10(18)3-4-17-6-8(15-16-17)5-9(14-12)11(13)19/h6-7,9,14H,3-5H2,1-2H3,(H2,13,19)
InChIKeyVONXIPVUSQVFNJ-UHFFFAOYSA-N
MW379.20 g/mol
LogP0.23
Rot. Bonds8

About 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide

2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide (PubChem CID 166706142) has the molecular formula C11H18IN5O2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide.

Molecular Properties

Compound Name2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide
PubChem CID166706142
Molecular FormulaC11H18IN5O2
Molecular Weight379.20 g/mol
Exact Mass379.05
IUPAC Name2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide
SMILESCC(C)C(=O)CCn1cc(CC(NI)C(N)=O)nn1
InChIInChI=1S/C11H18IN5O2/c1-7(2)10(18)3-4-17-6-8(15-16-17)5-9(14-12)11(13)19/h6-7,9,14H,3-5H2,1-2H3,(H2,13,19)
InChIKeyVONXIPVUSQVFNJ-UHFFFAOYSA-N
XLogP0.23
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
4-methyl-1-[4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]pentan-3-one
CID 154684338
2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
CID 158277877
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
CID 157381511
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
1-[2-[4-(2,2-dimethylpropyl)triazol-1-yl]ethoxy]-4-methylpentan-3-one
CID 171574479
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
3-[4-(aminomethyl)triazol-1-yl]-N-carbamoylpropanamide
CID 62053982
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876
tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140556342

Frequently Asked Questions

What is the IUPAC name of 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide?
The IUPAC name of 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide (CID 166706142) is 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide.
What is the SMILES notation for 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide?
The canonical SMILES for 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide is CC(C)C(=O)CCn1cc(CC(NI)C(N)=O)nn1.
What is the InChIKey of 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide?
The InChIKey is VONXIPVUSQVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN5O2/c1-7(2)10(18)3-4-17-6-8(15-16-17)5-9(14-12)11(13)19/h6-7,9,14H,3-5H2,1-2H3,(H2,13,19).
What are the key properties of 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide?
2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide has a molecular weight of 379.20 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodoamino)-3-[1-(4-methyl-3-oxopentyl)triazol-4-yl]propanamide is sourced from PubChem (CID 166706142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).