N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C16H20N4O3 — CID 118777952

IUPACN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCCn1ncnc1C(C)NC(=O)c1c(C)oc2c1C(=O)CCC2
InChIInChI=1S/C16H20N4O3/c1-4-20-15(17-8-18-20)9(2)19-16(22)13-10(3)23-12-7-5-6-11(21)14(12)13/h8-9H,4-7H2,1-3H3,(H,19,22)
InChIKeyFZNTYLAMRYQINS-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.21
Rot. Bonds4

About N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 118777952) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
PubChem CID118777952
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
SMILESCCn1ncnc1C(C)NC(=O)c1c(C)oc2c1C(=O)CCC2
InChIInChI=1S/C16H20N4O3/c1-4-20-15(17-8-18-20)9(2)19-16(22)13-10(3)23-12-7-5-6-11(21)14(12)13/h8-9H,4-7H2,1-3H3,(H,19,22)
InChIKeyFZNTYLAMRYQINS-UHFFFAOYSA-N
XLogP2.21
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The IUPAC name of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 118777952) is N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is CCn1ncnc1C(C)NC(=O)c1c(C)oc2c1C(=O)CCC2.
What is the InChIKey of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
The InChIKey is FZNTYLAMRYQINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-20-15(17-8-18-20)9(2)19-16(22)13-10(3)23-12-7-5-6-11(21)14(12)13/h8-9H,4-7H2,1-3H3,(H,19,22).
What are the key properties of N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118777952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).