3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

C16H18N4O2 — CID 97145494

IUPAC3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)N[C@@H](C)c3nncn3C)oc2c1
InChIInChI=1S/C16H18N4O2/c1-9-5-6-12-10(2)14(22-13(12)7-9)16(21)18-11(3)15-19-17-8-20(15)4/h5-8,11H,1-4H3,(H,18,21)/t11-/m0/s1
InChIKeyNUERAPWXMQAJLU-NSHDSACASA-N
MW298.35 g/mol
LogP2.67
Rot. Bonds3

About 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 97145494) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID97145494
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2c(C)c(C(=O)N[C@@H](C)c3nncn3C)oc2c1
InChIInChI=1S/C16H18N4O2/c1-9-5-6-12-10(2)14(22-13(12)7-9)16(21)18-11(3)15-19-17-8-20(15)4/h5-8,11H,1-4H3,(H,18,21)/t11-/m0/s1
InChIKeyNUERAPWXMQAJLU-NSHDSACASA-N
XLogP2.67
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide (CID 97145494) is 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide is Cc1ccc2c(C)c(C(=O)N[C@@H](C)c3nncn3C)oc2c1.
What is the InChIKey of 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is NUERAPWXMQAJLU-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9-5-6-12-10(2)14(22-13(12)7-9)16(21)18-11(3)15-19-17-8-20(15)4/h5-8,11H,1-4H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide?
3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 97145494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).