2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone

C31H33N5O4S — CID 3956398

IUPAC2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccccc3OC)CC2C)cc1
InChIInChI=1S/C31H33N5O4S/c1-22-20-34(17-18-35(22)30(38)24-13-15-25(39-2)16-14-24)29(37)21-41-31-33-32-28(19-23-9-5-4-6-10-23)36(31)26-11-7-8-12-27(26)40-3/h4-16,22H,17-21H2,1-3H3
InChIKeyBHTYOAYCIZRVCW-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.34
Rot. Bonds9

About 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 3956398) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID3956398
Molecular FormulaC31H33N5O4S
Molecular Weight571.70 g/mol
Exact Mass571.23
IUPAC Name2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccccc3OC)CC2C)cc1
InChIInChI=1S/C31H33N5O4S/c1-22-20-34(17-18-35(22)30(38)24-13-15-25(39-2)16-14-24)29(37)21-41-31-33-32-28(19-23-9-5-4-6-10-23)36(31)26-11-7-8-12-27(26)40-3/h4-16,22H,17-21H2,1-3H3
InChIKeyBHTYOAYCIZRVCW-UHFFFAOYSA-N
XLogP4.34
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 4998799
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 3321890
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 4037694
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 3990477
4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-diphenylacetyl)-3-methylpiperazin-1-yl]butan-1-one
CID 3657542
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5037070
1-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 5002316
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3138822
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
CID 4645038
5-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 5099569
1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42731583

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone (CID 3956398) is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccccc3OC)CC2C)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is BHTYOAYCIZRVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-22-20-34(17-18-35(22)30(38)24-13-15-25(39-2)16-14-24)29(37)21-41-31-33-32-28(19-23-9-5-4-6-10-23)36(31)26-11-7-8-12-27(26)40-3/h4-16,22H,17-21H2,1-3H3.
What are the key properties of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone?
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 571.70 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 3956398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).