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

C23H26ClN5O3S — CID 3398502

IUPAC1-[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
SMILESCC(C)C(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)CC1C
InChIInChI=1S/C23H26ClN5O3S/c1-15(2)22(31)28-10-9-27(13-16(28)3)20(30)14-33-23-26-25-21(19-8-5-11-32-19)29(23)18-7-4-6-17(24)12-18/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3
InChIKeyGWTVARRUKAETHI-UHFFFAOYSA-N
MW488.01 g/mol
LogP3.99
Rot. Bonds6

About 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

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 (PubChem CID 3398502) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID3398502
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name1-[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
SMILESCC(C)C(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)CC1C
InChIInChI=1S/C23H26ClN5O3S/c1-15(2)22(31)28-10-9-27(13-16(28)3)20(30)14-33-23-26-25-21(19-8-5-11-32-19)29(23)18-7-4-6-17(24)12-18/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3
InChIKeyGWTVARRUKAETHI-UHFFFAOYSA-N
XLogP3.99
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731643
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-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 4019113
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
CID 4267226
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
ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42731560
1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731556
1-[3-(4-chlorophenyl)azetidin-1-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 166392335
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26696092
2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42731653
1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4267232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2cccc(Cl)c2)CC1C.
What is the InChIKey of 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?
The InChIKey is GWTVARRUKAETHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-15(2)22(31)28-10-9-27(13-16(28)3)20(30)14-33-23-26-25-21(19-8-5-11-32-19)29(23)18-7-4-6-17(24)12-18/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 488.01 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3398502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).