1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H24ClN5OS — CID 42124147

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClN5OS/c1-14(2)24-13-20-21-18(24)26-12-17(25)23-8-6-22(7-9-23)11-15-4-3-5-16(19)10-15/h3-5,10,13-14H,6-9,11-12H2,1-2H3
InChIKeyCRMWKCMONMRAEK-UHFFFAOYSA-N
MW393.94 g/mol
LogP2.95
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42124147) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42124147
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClN5OS/c1-14(2)24-13-20-21-18(24)26-12-17(25)23-8-6-22(7-9-23)11-15-4-3-5-16(19)10-15/h3-5,10,13-14H,6-9,11-12H2,1-2H3
InChIKeyCRMWKCMONMRAEK-UHFFFAOYSA-N
XLogP2.95
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 48733252
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 17476648
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 39191582
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18144174
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 80707400
N-benzyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 35732801
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 34869362
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43418160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42124147) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is CRMWKCMONMRAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-14(2)24-13-20-21-18(24)26-12-17(25)23-8-6-22(7-9-23)11-15-4-3-5-16(19)10-15/h3-5,10,13-14H,6-9,11-12H2,1-2H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 393.94 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42124147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).