N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide

C17H18N4O4 — CID 122146782

IUPACN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3oc(C)cc3C)n[nH]2)c(OC)c1
InChIInChI=1S/C17H18N4O4/c1-9-7-10(2)25-14(9)16(22)19-17-18-15(20-21-17)12-6-5-11(23-3)8-13(12)24-4/h5-8H,1-4H3,(H2,18,19,20,21,22)
InChIKeyXPQHNKXHZILZRA-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.95
Rot. Bonds5

About N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide

N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide (PubChem CID 122146782) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
PubChem CID122146782
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)c3oc(C)cc3C)n[nH]2)c(OC)c1
InChIInChI=1S/C17H18N4O4/c1-9-7-10(2)25-14(9)16(22)19-17-18-15(20-21-17)12-6-5-11(23-3)8-13(12)24-4/h5-8H,1-4H3,(H2,18,19,20,21,22)
InChIKeyXPQHNKXHZILZRA-UHFFFAOYSA-N
XLogP2.95
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide (CID 122146782) is N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide is COc1ccc(-c2nc(NC(=O)c3oc(C)cc3C)n[nH]2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide?
The InChIKey is XPQHNKXHZILZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-9-7-10(2)25-14(9)16(22)19-17-18-15(20-21-17)12-6-5-11(23-3)8-13(12)24-4/h5-8H,1-4H3,(H2,18,19,20,21,22).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide?
N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylfuran-2-carboxamide is sourced from PubChem (CID 122146782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).