1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H25N5O2S — CID 78900289

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)n2C)c1
InChIInChI=1S/C20H25N5O2S/c1-14-4-3-5-16(12-14)18-21-22-20(23(18)2)28-13-17(26)24-8-10-25(11-9-24)19(27)15-6-7-15/h3-5,12,15H,6-11,13H2,1-2H3
InChIKeyIOKLOZNWOMPZJD-UHFFFAOYSA-N
MW399.52 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78900289) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78900289
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)n2C)c1
InChIInChI=1S/C20H25N5O2S/c1-14-4-3-5-16(12-14)18-21-22-20(23(18)2)28-13-17(26)24-8-10-25(11-9-24)19(27)15-6-7-15/h3-5,12,15H,6-11,13H2,1-2H3
InChIKeyIOKLOZNWOMPZJD-UHFFFAOYSA-N
XLogP1.96
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508154
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
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-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 112842662
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55839993
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112777687
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7206459
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 112782255

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78900289) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)C4CC4)CC3)n2C)c1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IOKLOZNWOMPZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-14-4-3-5-16(12-14)18-21-22-20(23(18)2)28-13-17(26)24-8-10-25(11-9-24)19(27)15-6-7-15/h3-5,12,15H,6-11,13H2,1-2H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 399.52 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78900289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).