5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal

C70H96N12O8S2 — CID 157145389

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal (PubChem CID 157145389) has the molecular formula C70H96N12O8S2 and a molecular weight of 1297.75 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal
• PubChem CID: 157145389
• Molecular Formula: C70H96N12O8S2
• Molecular Weight: 1297.75 g/mol
• Exact Mass: 1296.69
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(CCCC(C)(C)S)CC2)cc1.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1.COc1ccc(CSC(C)(C)CCC=O)cc1
• InChI: InChI=1S/C31H44N6O3S.C25H32N6O3.C14H20O2S/c1-6-32-30(40)29-34-33-28(25-18-24(21(2)3)26(38)19-27(25)39)37(29)23-10-8-22(9-11-23)20-36-16-14-35(15-17-36)13-7-12-31(4,5)41;1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;1-14(2,9-4-10-15)17-11-12-5-7-13(16-3)8-6-12/h8-11,18-19,21,38-39,41H,6-7,12-17,20H2,1-5H3,(H,32,40);5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);5-8,10H,4,9,11H2,1-3H3
• InChIKey: AKQIDASHCKZIGE-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 248.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.75
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal (CID 157145389) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(CCCC(C)(C)S)CC2)cc1.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1.COc1ccc(CSC(C)(C)CCC=O)cc1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal?

The InChIKey is AKQIDASHCKZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3S.C25H32N6O3.C14H20O2S/c1-6-32-30(40)29-34-33-28(25-18-24(21(2)3)26(38)19-27(25)39)37(29)23-10-8-22(9-11-23)20-36-16-14-35(15-17-36)13-7-12-31(4,5)41;1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;1-14(2,9-4-10-15)17-11-12-5-7-13(16-3)8-6-12/h8-11,18-19,21,38-39,41H,6-7,12-17,20H2,1-5H3,(H,32,40);5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);5-8,10H,4,9,11H2,1-3H3.

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal has a molecular weight of 1297.75 g/mol, XLogP of 11.13, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal is sourced from PubChem (CID 157145389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).