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

C25H28ClN5O2S — CID 4019113

IUPAC1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1nnc(SCC(=O)N2CCN(C(=O)CCc3ccccc3)C(C)C2)n1-c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O2S/c1-18-16-29(13-14-30(18)23(32)12-11-20-7-4-3-5-8-20)24(33)17-34-25-28-27-19(2)31(25)22-10-6-9-21(26)15-22/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyBZWCBLUABCXMCC-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.01
Rot. Bonds7

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

1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 4019113) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 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]-3-phenylpropan-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]-3-phenylpropan-1-one
PubChem CID4019113
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1nnc(SCC(=O)N2CCN(C(=O)CCc3ccccc3)C(C)C2)n1-c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN5O2S/c1-18-16-29(13-14-30(18)23(32)12-11-20-7-4-3-5-8-20)24(33)17-34-25-28-27-19(2)31(25)22-10-6-9-21(26)15-22/h3-10,15,18H,11-14,16-17H2,1-2H3
InChIKeyBZWCBLUABCXMCC-UHFFFAOYSA-N
XLogP4.01
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.01
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]propan-1-one
CID 42734234
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
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
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]butan-1-one
CID 4666681
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
5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
CID 4240144
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 42730904
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
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
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2528779
3-cyclopentyl-1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]propan-1-one
CID 4592203
5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
CID 42731565

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]-3-phenylpropan-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]-3-phenylpropan-1-one (CID 4019113) is 1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-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]-3-phenylpropan-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]-3-phenylpropan-1-one is Cc1nnc(SCC(=O)N2CCN(C(=O)CCc3ccccc3)C(C)C2)n1-c1cccc(Cl)c1.
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]-3-phenylpropan-1-one?
The InChIKey is BZWCBLUABCXMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-18-16-29(13-14-30(18)23(32)12-11-20-7-4-3-5-8-20)24(33)17-34-25-28-27-19(2)31(25)22-10-6-9-21(26)15-22/h3-10,15,18H,11-14,16-17H2,1-2H3.
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]-3-phenylpropan-1-one?
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 498.05 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-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 4019113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).