2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C13H14N4O3 — CID 79229818

IUPAC2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC2COc3ccccc32)n1
InChIInChI=1S/C13H14N4O3/c14-13-15-8-17(16-13)5-12(18)20-7-9-6-19-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2,(H2,14,16)
InChIKeyLMCHFUUOEJWSRQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.58
Rot. Bonds4

About 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 79229818) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID79229818
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC2COc3ccccc32)n1
InChIInChI=1S/C13H14N4O3/c14-13-15-8-17(16-13)5-12(18)20-7-9-6-19-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2,(H2,14,16)
InChIKeyLMCHFUUOEJWSRQ-UHFFFAOYSA-N
XLogP0.58
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1-benzofuran-3-ylmethyl 4-aminobenzoate
CID 79229255
O-(2,3-dihydro-1-benzofuran-3-ylmethyl)hydroxylamine
CID 79426928
(5-methyloxolan-2-yl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 103137014
2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
CID 115547763
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877
ethyl 4-amino-1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrazole-3-carboxylate
CID 107344933
4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)cyclohexan-1-amine
CID 79230039
3-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-methoxyaniline
CID 79226564
(2,6-dichlorophenyl)methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61315883
[4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]methanamine
CID 79227118
2-(2,3-dihydro-1-benzofuran-3-yl)-N-pyridin-2-ylacetamide
CID 110753861
2-chloro-6-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 114320330

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 79229818) is 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCC2COc3ccccc32)n1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is LMCHFUUOEJWSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-13-15-8-17(16-13)5-12(18)20-7-9-6-19-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2,(H2,14,16).
What are the key properties of 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 274.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-3-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 79229818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).