ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C44H40N8OS — CID 176556169

About ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 176556169) has the molecular formula C44H40N8OS and a molecular weight of 728.93 g/mol. Its IUPAC name is ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 176556169
• Molecular Formula: C44H40N8OS
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.30
• IUPAC Name: ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• SMILES: C(#Cc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1.CC.c1ccc(-c2nnc(C3CCc4ccccc4C3)n2Cc2cccs2)nc1
• InChI: InChI=1S/C22H20N4S.C20H14N4O.C2H6/c1-2-7-17-14-18(11-10-16(17)6-1)21-24-25-22(20-9-3-4-12-23-20)26(21)15-19-8-5-13-27-19;1-2-7-16(8-3-1)11-12-19-22-23-20(18-10-4-5-13-21-18)24(19)15-17-9-6-14-25-17;1-2/h1-9,12-13,18H,10-11,14-15H2;1-10,13-14H,15H2;1-2H3
• InChIKey: HXZBRHJPXOUKMS-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 100.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 176556169) is ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is C(#Cc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccccc1.CC.c1ccc(-c2nnc(C3CCc4ccccc4C3)n2Cc2cccs2)nc1.

What is the InChIKey of ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

The InChIKey is HXZBRHJPXOUKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S.C20H14N4O.C2H6/c1-2-7-17-14-18(11-10-16(17)6-1)21-24-25-22(20-9-3-4-12-23-20)26(21)15-19-8-5-13-27-19;1-2-7-16(8-3-1)11-12-19-22-23-20(18-10-4-5-13-21-18)24(19)15-17-9-6-14-25-17;1-2/h1-9,12-13,18H,10-11,14-15H2;1-10,13-14H,15H2;1-2H3.

What are the key properties of ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?

ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 728.93 g/mol, XLogP of 9.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[4-(furan-2-ylmethyl)-5-(2-phenylethynyl)-1,2,4-triazol-3-yl]pyridine;2-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 176556169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).