1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde

C13H13N3O2 — CID 66394111

IUPAC1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde
SMILESCc1ccc2c(c1)CC(Cn1cc(C=O)nn1)O2
InChIInChI=1S/C13H13N3O2/c1-9-2-3-13-10(4-9)5-12(18-13)7-16-6-11(8-17)14-15-16/h2-4,6,8,12H,5,7H2,1H3
InChIKeyMONSBRKNUGLPPA-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.40
Rot. Bonds3

About 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde

1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66394111) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde
PubChem CID66394111
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde
SMILESCc1ccc2c(c1)CC(Cn1cc(C=O)nn1)O2
InChIInChI=1S/C13H13N3O2/c1-9-2-3-13-10(4-9)5-12(18-13)7-16-6-11(8-17)14-15-16/h2-4,6,8,12H,5,7H2,1H3
InChIKeyMONSBRKNUGLPPA-UHFFFAOYSA-N
XLogP1.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641797
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
N-[[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66391982
4-chloro-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-3-amine
CID 66361747
4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole
CID 66361233
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidin-3-amine
CID 66360837
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate
CID 79309080
1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419769
4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 81449951
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazolidine-2,4-dione
CID 66391953
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde (CID 66394111) is 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde is Cc1ccc2c(c1)CC(Cn1cc(C=O)nn1)O2.
What is the InChIKey of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is MONSBRKNUGLPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-2-3-13-10(4-9)5-12(18-13)7-16-6-11(8-17)14-15-16/h2-4,6,8,12H,5,7H2,1H3.
What are the key properties of 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde?
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 243.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66394111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).