1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C27H33N5O2S — CID 55563782

IUPAC1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCCn1c(SCC(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C27H33N5O2S/c1-5-32-24(21-11-9-10-20(2)18-21)28-29-26(32)35-19-23(33)30-14-16-31(17-15-30)25(34)27(3,4)22-12-7-6-8-13-22/h6-13,18H,5,14-17,19H2,1-4H3
InChIKeyYZFPQOYYVYDSPF-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.01
Rot. Bonds7

About 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 55563782) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID55563782
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCCn1c(SCC(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)nnc1-c1cccc(C)c1
InChIInChI=1S/C27H33N5O2S/c1-5-32-24(21-11-9-10-20(2)18-21)28-29-26(32)35-19-23(33)30-14-16-31(17-15-30)25(34)27(3,4)22-12-7-6-8-13-22/h6-13,18H,5,14-17,19H2,1-4H3
InChIKeyYZFPQOYYVYDSPF-UHFFFAOYSA-N
XLogP4.01
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 36674948
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55673481
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46673776
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40917533
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 3722295
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 55563782) is 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CCn1c(SCC(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)nnc1-c1cccc(C)c1.
What is the InChIKey of 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is YZFPQOYYVYDSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-5-32-24(21-11-9-10-20(2)18-21)28-29-26(32)35-19-23(33)30-14-16-31(17-15-30)25(34)27(3,4)22-12-7-6-8-13-22/h6-13,18H,5,14-17,19H2,1-4H3.
What are the key properties of 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 491.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 55563782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).