3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide

C16H18N4O2 — CID 122154945

IUPAC3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c2c(C)c(C(=O)NCCn3cnnc3)oc12
InChIInChI=1S/C16H18N4O2/c1-10-4-5-11(2)14-13(10)12(3)15(22-14)16(21)17-6-7-20-8-18-19-9-20/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)
InChIKeyPEPKQMFVRIGWMK-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.38
Rot. Bonds4

About 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide

3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 122154945) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID122154945
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c2c(C)c(C(=O)NCCn3cnnc3)oc12
InChIInChI=1S/C16H18N4O2/c1-10-4-5-11(2)14-13(10)12(3)15(22-14)16(21)17-6-7-20-8-18-19-9-20/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)
InChIKeyPEPKQMFVRIGWMK-UHFFFAOYSA-N
XLogP2.38
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide (CID 122154945) is 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide is Cc1ccc(C)c2c(C)c(C(=O)NCCn3cnnc3)oc12.
What is the InChIKey of 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is PEPKQMFVRIGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10-4-5-11(2)14-13(10)12(3)15(22-14)16(21)17-6-7-20-8-18-19-9-20/h4-5,8-9H,6-7H2,1-3H3,(H,17,21).
What are the key properties of 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide?
3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122154945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).