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

C35H45N5O4S — CID 137297606

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 137297606) has the molecular formula C35H45N5O4S and a molecular weight of 631.84 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]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-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• PubChem CID: 137297606
• Molecular Formula: C35H45N5O4S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.32
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
• SMILES: COc1ccc(CSC(C)(C)CCN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)cc1
• InChI: InChI=1S/C35H45N5O4S/c1-24(2)29-20-30(32(42)21-31(29)41)33-36-37-34(43)40(33)27-10-6-25(7-11-27)22-39-18-16-38(17-19-39)15-14-35(3,4)45-23-26-8-12-28(44-5)13-9-26/h6-13,20-21,24,41-42H,14-19,22-23H2,1-5H3,(H,37,43)
• InChIKey: SUNILGKBFZFODK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 106.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]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-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one (CID 137297606) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]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-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]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-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is COc1ccc(CSC(C)(C)CCN2CCN(Cc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3)CC2)cc1.

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

The InChIKey is SUNILGKBFZFODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4S/c1-24(2)29-20-30(32(42)21-31(29)41)33-36-37-34(43)40(33)27-10-6-25(7-11-27)22-39-18-16-38(17-19-39)15-14-35(3,4)45-23-26-8-12-28(44-5)13-9-26/h6-13,20-21,24,41-42H,14-19,22-23H2,1-5H3,(H,37,43).

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 631.84 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 137297606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).