N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide

C19H22N4O3 — CID 91785541

IUPACN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2ccc3oc(C)cc3c2)C1
InChIInChI=1S/C19H22N4O3/c1-3-23-17(10-24)21-22-18(23)14-8-15(9-14)20-19(25)12-4-5-16-13(7-12)6-11(2)26-16/h4-7,14-15,24H,3,8-10H2,1-2H3,(H,20,25)
InChIKeySUFPNTBYSJNUJP-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.52
Rot. Bonds5

About N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide (PubChem CID 91785541) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide
PubChem CID91785541
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2ccc3oc(C)cc3c2)C1
InChIInChI=1S/C19H22N4O3/c1-3-23-17(10-24)21-22-18(23)14-8-15(9-14)20-19(25)12-4-5-16-13(7-12)6-11(2)26-16/h4-7,14-15,24H,3,8-10H2,1-2H3,(H,20,25)
InChIKeySUFPNTBYSJNUJP-UHFFFAOYSA-N
XLogP2.52
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide?
The IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide (CID 91785541) is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide is CCn1c(CO)nnc1C1CC(NC(=O)c2ccc3oc(C)cc3c2)C1.
What is the InChIKey of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide?
The InChIKey is SUFPNTBYSJNUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-23-17(10-24)21-22-18(23)14-8-15(9-14)20-19(25)12-4-5-16-13(7-12)6-11(2)26-16/h4-7,14-15,24H,3,8-10H2,1-2H3,(H,20,25).
What are the key properties of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide?
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 91785541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).