ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C19H20N6O3S — CID 8628628

IUPACethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(-n2nc(C)cc2C)n1N
InChIInChI=1S/C19H20N6O3S/c1-4-27-17(26)16-14(13-7-5-6-8-15(13)28-16)10-29-19-22-21-18(24(19)20)25-12(3)9-11(2)23-25/h5-9H,4,10,20H2,1-3H3
InChIKeyFHVAFDQGAYYWRM-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 8628628) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID8628628
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Nameethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(-n2nc(C)cc2C)n1N
InChIInChI=1S/C19H20N6O3S/c1-4-27-17(26)16-14(13-7-5-6-8-15(13)28-16)10-29-19-22-21-18(24(19)20)25-12(3)9-11(2)23-25/h5-9H,4,10,20H2,1-3H3
InChIKeyFHVAFDQGAYYWRM-UHFFFAOYSA-N
XLogP3.01
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 8628628) is ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnc(-n2nc(C)cc2C)n1N.
What is the InChIKey of ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is FHVAFDQGAYYWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-4-27-17(26)16-14(13-7-5-6-8-15(13)28-16)10-29-19-22-21-18(24(19)20)25-12(3)9-11(2)23-25/h5-9H,4,10,20H2,1-3H3.
What are the key properties of ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8628628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).