N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C19H18N6O2S — CID 166419194

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 166419194) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 166419194
• Molecular Formula: C19H18N6O2S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.12
• IUPAC Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• SMILES: C#CCCC1(CCNC(=O)c2oc3ccccc3c2CSc2ncn[nH]2)N=N1
• InChI: InChI=1S/C19H18N6O2S/c1-2-3-8-19(24-25-19)9-10-20-17(26)16-14(11-28-18-21-12-22-23-18)13-6-4-5-7-15(13)27-16/h1,4-7,12H,3,8-11H2,(H,20,26)(H,21,22,23)
• InChIKey: MKEXQJNSABQALF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 108.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 166419194) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is C#CCCC1(CCNC(=O)c2oc3ccccc3c2CSc2ncn[nH]2)N=N1.

What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is MKEXQJNSABQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-2-3-8-19(24-25-19)9-10-20-17(26)16-14(11-28-18-21-12-22-23-18)13-6-4-5-7-15(13)27-16/h1,4-7,12H,3,8-11H2,(H,20,26)(H,21,22,23).

What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166419194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).