3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial

C24H27N7S — CID 54527271

About 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial

3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial (PubChem CID 54527271) has the molecular formula C24H27N7S and a molecular weight of 445.60 g/mol. Its IUPAC name is 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial.

Molecular Properties

• Compound Name: 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial
• PubChem CID: 54527271
• Molecular Formula: C24H27N7S
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.20
• IUPAC Name: 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial
• SMILES: CCCCCC(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C24H27N7S/c1-2-3-4-7-19(14-15-32)23-25-22(26-27-23)16-17-10-12-18(13-11-17)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-13,15,19H,2-4,7,14,16H2,1H3,(H,25,26,27)(H,28,29,30,31)
• InChIKey: YTZZGGUEEJUASC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial?

The IUPAC name of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial (CID 54527271) is 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial.

What is the SMILES notation for 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial?

The canonical SMILES for 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial is CCCCCC(CC=S)c1n[nH]c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.

What is the InChIKey of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial?

The InChIKey is YTZZGGUEEJUASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7S/c1-2-3-4-7-19(14-15-32)23-25-22(26-27-23)16-17-10-12-18(13-11-17)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-13,15,19H,2-4,7,14,16H2,1H3,(H,25,26,27)(H,28,29,30,31).

What are the key properties of 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial?

3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial has a molecular weight of 445.60 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial is sourced from PubChem (CID 54527271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).