N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

C22H22N4O3 — CID 55873496

IUPACN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCOc1cccc2cc(C(C)NC(=O)c3nnn(-c4ccc(C)cc4)c3C)oc12
InChIInChI=1S/C22H22N4O3/c1-13-8-10-17(11-9-13)26-15(3)20(24-25-26)22(27)23-14(2)19-12-16-6-5-7-18(28-4)21(16)29-19/h5-12,14H,1-4H3,(H,23,27)
InChIKeyWGDLQVPJBGJEAK-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.13
Rot. Bonds5

About N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 55873496) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID55873496
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCOc1cccc2cc(C(C)NC(=O)c3nnn(-c4ccc(C)cc4)c3C)oc12
InChIInChI=1S/C22H22N4O3/c1-13-8-10-17(11-9-13)26-15(3)20(24-25-26)22(27)23-14(2)19-12-16-6-5-7-18(28-4)21(16)29-19/h5-12,14H,1-4H3,(H,23,27)
InChIKeyWGDLQVPJBGJEAK-UHFFFAOYSA-N
XLogP4.13
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55885772
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 47024453
7-methoxy-N-[1-(4-methylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 53281692
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 33001757
N-[2,6-di(propan-2-yl)phenyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 60527228
1-(2-methoxyphenyl)-5-methyl-N-[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]triazole-4-carboxamide
CID 51950141
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55428779
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119170359
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55588689
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
N-(1-ethoxy-3-methylbutan-2-yl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86819205
1-(3,4-dimethylphenyl)-5-methyl-N-(1-phenylethyl)triazole-4-carboxamide
CID 46858342

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 55873496) is N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is COc1cccc2cc(C(C)NC(=O)c3nnn(-c4ccc(C)cc4)c3C)oc12.
What is the InChIKey of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is WGDLQVPJBGJEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-8-10-17(11-9-13)26-15(3)20(24-25-26)22(27)23-14(2)19-12-16-6-5-7-18(28-4)21(16)29-19/h5-12,14H,1-4H3,(H,23,27).
What are the key properties of N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 55873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).