3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate

C16H27N7O4 — CID 161298374

IUPAC3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate
SMILESCC(=O)OCCCn1cc(CN(CCCN=[N+]=[N-])C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C16H27N7O4/c1-13(24)26-10-6-9-23-12-14(19-21-23)11-22(8-5-7-18-20-17)15(25)27-16(2,3)4/h12H,5-11H2,1-4H3
InChIKeyJTEFJGFXFFKBDF-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.67
Rot. Bonds10

About 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate

3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate (PubChem CID 161298374) has the molecular formula C16H27N7O4 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate
PubChem CID161298374
Molecular FormulaC16H27N7O4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Name3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate
SMILESCC(=O)OCCCn1cc(CN(CCCN=[N+]=[N-])C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C16H27N7O4/c1-13(24)26-10-6-9-23-12-14(19-21-23)11-22(8-5-7-18-20-17)15(25)27-16(2,3)4/h12H,5-11H2,1-4H3
InChIKeyJTEFJGFXFFKBDF-UHFFFAOYSA-N
XLogP2.67
TPSA135.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-azidopropyl(methyl)amino]methyl]triazol-1-yl]propane-1-sulfonic acid
CID 159992831
3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-amine;3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 158413888
2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 168833005
1-(4-azidobutyl)-4-(2-methylpropyl)triazole
CID 174868893
tert-butyl N-(8-azidooctyl)-N-butylcarbamate
CID 58079640
2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
CID 162489554
5-azidopentyl acetate
CID 11159583
tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
CID 107245523
tert-butyl 4-(4-azidobutyl)imidazole-1-carboxylate
CID 51355162
tert-butyl 4-azidobutanoate;tert-butyl 4-[4-[2-(2-phenylphenoxy)ethyl]triazol-1-yl]butanoate;1-but-3-ynoxy-2-phenylbenzene;ethane;methane
CID 160893386
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-ethylcarbamate
CID 166715036
methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 162489373

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate?
The IUPAC name of 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate (CID 161298374) is 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate.
What is the SMILES notation for 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate?
The canonical SMILES for 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate is CC(=O)OCCCn1cc(CN(CCCN=[N+]=[N-])C(=O)OC(C)(C)C)nn1.
What is the InChIKey of 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate?
The InChIKey is JTEFJGFXFFKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O4/c1-13(24)26-10-6-9-23-12-14(19-21-23)11-22(8-5-7-18-20-17)15(25)27-16(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate?
3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate has a molecular weight of 381.44 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]triazol-1-yl]propyl acetate is sourced from PubChem (CID 161298374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).