3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one

C29H31N5O4S — CID 137128502

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 137128502) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 137128502
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(S)cc4)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C29H31N5O4S/c1-18(2)23-15-24(26(36)16-25(23)35)27-30-31-29(38)34(27)21-7-3-19(4-8-21)17-32-11-13-33(14-12-32)28(37)20-5-9-22(39)10-6-20/h3-10,15-16,18,35-36,39H,11-14,17H2,1-2H3,(H,31,38)
• InChIKey: AVSHKTAQASLPDR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 114.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (CID 137128502) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)c4ccc(S)cc4)CC3)cc2)c(O)cc1O.

What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

The InChIKey is AVSHKTAQASLPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-18(2)23-15-24(26(36)16-25(23)35)27-30-31-29(38)34(27)21-7-3-19(4-8-21)17-32-11-13-33(14-12-32)28(37)20-5-9-22(39)10-6-20/h3-10,15-16,18,35-36,39H,11-14,17H2,1-2H3,(H,31,38).

What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one?

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 545.67 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137128502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).