methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate

C14H15N3O3 — CID 104768768

IUPACmethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC2CCOc3ccccc32)n1
InChIInChI=1S/C14H15N3O3/c1-19-14(18)13-15-9-17(16-13)8-10-6-7-20-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3
InChIKeyCPGJPGZTNAAOTF-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.63
Rot. Bonds3

About methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate

methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 104768768) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
PubChem CID104768768
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Namemethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CC2CCOc3ccccc32)n1
InChIInChI=1S/C14H15N3O3/c1-19-14(18)13-15-9-17(16-13)8-10-6-7-20-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3
InChIKeyCPGJPGZTNAAOTF-UHFFFAOYSA-N
XLogP1.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
CID 104772475
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-amine
CID 104768448
N-[[1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazol-2-yl]methyl]ethanamine
CID 104769087
N-[[1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
CID 104771756
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidine-3-carboxylate
CID 115880145
3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate
CID 86793572
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]acetic acid
CID 104768932
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
CID 104772435
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
CID 114582018
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-propan-2-ylimidazole
CID 104771549

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate (CID 104768768) is methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CC2CCOc3ccccc32)n1.
What is the InChIKey of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is CPGJPGZTNAAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-19-14(18)13-15-9-17(16-13)8-10-6-7-20-12-5-3-2-4-11(10)12/h2-5,9-10H,6-8H2,1H3.
What are the key properties of methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 104768768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).