tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate

C17H23N5O3 — CID 170992908

IUPACtert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate
SMILESCOc1c(N)cccc1-c1ncn(C2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(23)21-8-11(9-21)22-10-19-15(20-22)12-6-5-7-13(18)14(12)24-4/h5-7,10-11H,8-9,18H2,1-4H3
InChIKeyFPXFXJHDDAHTOZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate (PubChem CID 170992908) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate
PubChem CID170992908
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate
SMILESCOc1c(N)cccc1-c1ncn(C2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(23)21-8-11(9-21)22-10-19-15(20-22)12-6-5-7-13(18)14(12)24-4/h5-7,10-11H,8-9,18H2,1-4H3
InChIKeyFPXFXJHDDAHTOZ-UHFFFAOYSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(2-methoxy-3,6-dimethylphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 167486323
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 178012698
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528
tert-butyl 3-[4-amino-3-(benzenesulfonyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 59633531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate (CID 170992908) is tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate is COc1c(N)cccc1-c1ncn(C2CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate?
The InChIKey is FPXFXJHDDAHTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-16(23)21-8-11(9-21)22-10-19-15(20-22)12-6-5-7-13(18)14(12)24-4/h5-7,10-11H,8-9,18H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-amino-2-methoxyphenyl)-1,2,4-triazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170992908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).