1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H28N6O2S — CID 23831181

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C27H28N6O2S/c1-35-24-11-9-23(10-12-24)33-26(22-8-5-13-28-18-22)29-30-27(33)36-20-25(34)32-16-14-31(15-17-32)19-21-6-3-2-4-7-21/h2-13,18H,14-17,19-20H2,1H3
InChIKeyMFJVVBQQJPEGEV-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.77
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 23831181) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID23831181
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C27H28N6O2S/c1-35-24-11-9-23(10-12-24)33-26(22-8-5-13-28-18-22)29-30-27(33)36-20-25(34)32-16-14-31(15-17-32)19-21-6-3-2-4-7-21/h2-13,18H,14-17,19-20H2,1H3
InChIKeyMFJVVBQQJPEGEV-UHFFFAOYSA-N
XLogP3.77
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 78762971
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23802426
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23971306
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16542630
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23887377

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 23831181) is 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MFJVVBQQJPEGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-35-24-11-9-23(10-12-24)33-26(22-8-5-13-28-18-22)29-30-27(33)36-20-25(34)32-16-14-31(15-17-32)19-21-6-3-2-4-7-21/h2-13,18H,14-17,19-20H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 500.63 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 23831181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).