ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

C21H23N5O4 — CID 139010979

IUPACethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)NC3CCCc4occc43)c2)n[nH]1
InChIInChI=1S/C21H23N5O4/c1-2-29-20(27)19-24-18(25-26-19)14-6-3-5-13(11-14)12-22-21(28)23-16-7-4-8-17-15(16)9-10-30-17/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3,(H2,22,23,28)(H,24,25,26)
InChIKeyMEKVLQYNTWSGQR-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 139010979) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID139010979
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Nameethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)NC3CCCc4occc43)c2)n[nH]1
InChIInChI=1S/C21H23N5O4/c1-2-29-20(27)19-24-18(25-26-19)14-6-3-5-13(11-14)12-22-21(28)23-16-7-4-8-17-15(16)9-10-30-17/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3,(H2,22,23,28)(H,24,25,26)
InChIKeyMEKVLQYNTWSGQR-UHFFFAOYSA-N
XLogP3.12
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate (CID 139010979) is ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)NC3CCCc4occc43)c2)n[nH]1.
What is the InChIKey of ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is MEKVLQYNTWSGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-2-29-20(27)19-24-18(25-26-19)14-6-3-5-13(11-14)12-22-21(28)23-16-7-4-8-17-15(16)9-10-30-17/h3,5-6,9-11,16H,2,4,7-8,12H2,1H3,(H2,22,23,28)(H,24,25,26).
What are the key properties of ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoylamino)methyl]phenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 139010979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).