3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate

C16H23N5O3 — CID 140550122

IUPAC3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCOc1cccc(-n2cnc(N)n2)c1
InChIInChI=1S/C16H23N5O3/c1-16(2,3)19-15(22)24-9-5-8-23-13-7-4-6-12(10-13)21-11-18-14(17)20-21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,17,20)(H,19,22)
InChIKeyAPZPOPAMHNMYEK-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.14
Rot. Bonds6

About 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate

3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate (PubChem CID 140550122) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate.

Molecular Properties

Compound Name3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate
PubChem CID140550122
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCOc1cccc(-n2cnc(N)n2)c1
InChIInChI=1S/C16H23N5O3/c1-16(2,3)19-15(22)24-9-5-8-23-13-7-4-6-12(10-13)21-11-18-14(17)20-21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,17,20)(H,19,22)
InChIKeyAPZPOPAMHNMYEK-UHFFFAOYSA-N
XLogP2.14
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenoxy)ethyl N-tert-butylcarbamate
CID 174910550
2-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 118435267
2-[3-(9H-pyrido[2,3-b]indol-4-yl)phenoxy]ethyl N-tert-butylcarbamate
CID 90389482
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
2-[1-[3-(2-hydroxyethoxy)phenyl]pyrazol-3-yl]-2-methylpropan-1-ol
CID 141134073
2-[3-(4-tert-butylimidazol-1-yl)phenoxy]ethanamine
CID 96687338
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
1-(3-methylphenyl)-N-(2-phenoxyethyl)-1,2,4-triazole-3-carboxamide
CID 42692695
[2-(3-butoxyphenyl)-1-phenylethyl] N-tert-butylcarbamate
CID 90837763
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
2-[3-(tetrazol-1-yl)phenoxy]ethanamine
CID 45157260

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate?
The IUPAC name of 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate (CID 140550122) is 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate.
What is the SMILES notation for 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate?
The canonical SMILES for 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCCOc1cccc(-n2cnc(N)n2)c1.
What is the InChIKey of 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate?
The InChIKey is APZPOPAMHNMYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-16(2,3)19-15(22)24-9-5-8-23-13-7-4-6-12(10-13)21-11-18-14(17)20-21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,17,20)(H,19,22).
What are the key properties of 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate?
3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate has a molecular weight of 333.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-1,2,4-triazol-1-yl)phenoxy]propyl N-tert-butylcarbamate is sourced from PubChem (CID 140550122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).