(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one

C31H45N5O3S — CID 142379746

About (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one

(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 142379746) has the molecular formula C31H45N5O3S and a molecular weight of 567.80 g/mol. Its IUPAC name is (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 142379746
• Molecular Formula: C31H45N5O3S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.32
• IUPAC Name: (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• SMILES: C/C=C\C.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CCC(C)(C)S)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C27H37N5O3S.C4H8/c1-18(2)21-15-22(24(34)16-23(21)33)25-28-29-26(35)32(25)20-7-5-19(6-8-20)17-31-13-11-30(12-14-31)10-9-27(3,4)36;1-3-4-2/h5-8,15-16,18,33-34,36H,9-14,17H2,1-4H3,(H,29,35);3-4H,1-2H3/b;4-3-
• InChIKey: ZFZWKKMBJNCYEE-QGAMPUOQSA-N
• XLogP: 5.56
• TPSA: 97.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (CID 142379746) is (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one.

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

The canonical SMILES for (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is C/C=C\C.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(CCC(C)(C)S)CC3)cc2)c(O)cc1O.

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

The InChIKey is ZFZWKKMBJNCYEE-QGAMPUOQSA-N. The full InChI is InChI=1S/C27H37N5O3S.C4H8/c1-18(2)21-15-22(24(34)16-23(21)33)25-28-29-26(35)32(25)20-7-5-19(6-8-20)17-31-13-11-30(12-14-31)10-9-27(3,4)36;1-3-4-2/h5-8,15-16,18,33-34,36H,9-14,17H2,1-4H3,(H,29,35);3-4H,1-2H3/b;4-3-.

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

(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 567.80 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142379746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).