1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one

C19H24ClN5O2S — CID 42734234

IUPAC1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)CSc2nnc(C)n2-c2cccc(Cl)c2)CC1C
InChIInChI=1S/C19H24ClN5O2S/c1-4-17(26)24-9-8-23(11-13(24)2)18(27)12-28-19-22-21-14(3)25(19)16-7-5-6-15(20)10-16/h5-7,10,13H,4,8-9,11-12H2,1-3H3
InChIKeyWRQVBEODWPTPGV-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.79
Rot. Bonds5

About 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one

1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 42734234) has the molecular formula C19H24ClN5O2S and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
PubChem CID42734234
Molecular FormulaC19H24ClN5O2S
Molecular Weight421.95 g/mol
Exact Mass421.13
IUPAC Name1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)CSc2nnc(C)n2-c2cccc(Cl)c2)CC1C
InChIInChI=1S/C19H24ClN5O2S/c1-4-17(26)24-9-8-23(11-13(24)2)18(27)12-28-19-22-21-14(3)25(19)16-7-5-6-15(20)10-16/h5-7,10,13H,4,8-9,11-12H2,1-3H3
InChIKeyWRQVBEODWPTPGV-UHFFFAOYSA-N
XLogP2.79
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 4019113
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 4006070
1-[4-[2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 3398502
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25347179
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one
CID 42742809
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
1-[4-[2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 3531132
1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 42734203
1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 42730899
1-[4-[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 3914537
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42742745
3-cyclopentyl-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 3992422

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one (CID 42734234) is 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)CSc2nnc(C)n2-c2cccc(Cl)c2)CC1C.
What is the InChIKey of 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is WRQVBEODWPTPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2S/c1-4-17(26)24-9-8-23(11-13(24)2)18(27)12-28-19-22-21-14(3)25(19)16-7-5-6-15(20)10-16/h5-7,10,13H,4,8-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one?
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 421.95 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 42734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).