N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide

C16H20N4O2 — CID 90206759

IUPACN-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide
SMILESCCn1ncc(NC(=O)c2cc(C)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C16H20N4O2/c1-5-20-17-9-14(19-20)18-15(21)11-6-10(2)12-8-16(3,4)22-13(12)7-11/h6-7,9H,5,8H2,1-4H3,(H,18,19,21)
InChIKeyQFDYAKMLWIAPJH-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.57
Rot. Bonds3

About N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide

N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide (PubChem CID 90206759) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide
PubChem CID90206759
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide
SMILESCCn1ncc(NC(=O)c2cc(C)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C16H20N4O2/c1-5-20-17-9-14(19-20)18-15(21)11-6-10(2)12-8-16(3,4)22-13(12)7-11/h6-7,9H,5,8H2,1-4H3,(H,18,19,21)
InChIKeyQFDYAKMLWIAPJH-UHFFFAOYSA-N
XLogP2.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide?
The IUPAC name of N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide (CID 90206759) is N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide is CCn1ncc(NC(=O)c2cc(C)c3c(c2)OC(C)(C)C3)n1.
What is the InChIKey of N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide?
The InChIKey is QFDYAKMLWIAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-5-20-17-9-14(19-20)18-15(21)11-6-10(2)12-8-16(3,4)22-13(12)7-11/h6-7,9H,5,8H2,1-4H3,(H,18,19,21).
What are the key properties of N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide?
N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyltriazol-4-yl)-2,2,4-trimethyl-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 90206759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).