1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide

C17H18N4O2 — CID 78849399

IUPAC1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NC3CCCc4occc43)ccc21
InChIInChI=1S/C17H18N4O2/c1-2-21-15-7-6-11(10-14(15)19-20-21)17(22)18-13-4-3-5-16-12(13)8-9-23-16/h6-10,13H,2-5H2,1H3,(H,18,22)
InChIKeyXQWYMTNOTFQSCM-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.85
Rot. Bonds3

About 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide

1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide (PubChem CID 78849399) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide
PubChem CID78849399
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NC3CCCc4occc43)ccc21
InChIInChI=1S/C17H18N4O2/c1-2-21-15-7-6-11(10-14(15)19-20-21)17(22)18-13-4-3-5-16-12(13)8-9-23-16/h6-10,13H,2-5H2,1H3,(H,18,22)
InChIKeyXQWYMTNOTFQSCM-UHFFFAOYSA-N
XLogP2.85
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[(1R,2R)-2-methylcyclohexyl]benzotriazole-5-carboxamide
CID 26800374
5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide
CID 96997237
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3H-benzimidazole-5-carboxamide
CID 60735715
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 86923838
1-ethyl-N-[2-[(2S)-oxolan-2-yl]ethyl]benzotriazole-5-carboxamide
CID 30894759
3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 107813044
3-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923832
4-(3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923847
4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 3491144
5-cyclopropyl-1-(4-fluorophenyl)-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]triazole-4-carboxamide
CID 97012479
3-methyl-4-oxo-2-sulfanylidene-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-1H-quinazoline-7-carboxamide
CID 98287911
6-propan-2-yloxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-3-carboxamide
CID 86986073

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide (CID 78849399) is 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NC3CCCc4occc43)ccc21.
What is the InChIKey of 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide?
The InChIKey is XQWYMTNOTFQSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-21-15-7-6-11(10-14(15)19-20-21)17(22)18-13-4-3-5-16-12(13)8-9-23-16/h6-10,13H,2-5H2,1H3,(H,18,22).
What are the key properties of 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide?
1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzotriazole-5-carboxamide is sourced from PubChem (CID 78849399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).