2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C25H31N5OS2 — CID 1022008

IUPAC2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N5OS2/c1-3-30-23(18-32-17-21-11-9-20(2)10-12-21)26-27-25(30)33-19-24(31)29-15-13-28(14-16-29)22-7-5-4-6-8-22/h4-12H,3,13-19H2,1-2H3
InChIKeySZIKIPBKAHBPNF-UHFFFAOYSA-N
MW481.69 g/mol
LogP4.48
Rot. Bonds9

About 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1022008) has the molecular formula C25H31N5OS2 and a molecular weight of 481.69 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1022008
Molecular FormulaC25H31N5OS2
Molecular Weight481.69 g/mol
Exact Mass481.20
IUPAC Name2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N5OS2/c1-3-30-23(18-32-17-21-11-9-20(2)10-12-21)26-27-25(30)33-19-24(31)29-15-13-28(14-16-29)22-7-5-4-6-8-22/h4-12H,3,13-19H2,1-2H3
InChIKeySZIKIPBKAHBPNF-UHFFFAOYSA-N
XLogP4.48
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 1022008) is 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is SZIKIPBKAHBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS2/c1-3-30-23(18-32-17-21-11-9-20(2)10-12-21)26-27-25(30)33-19-24(31)29-15-13-28(14-16-29)22-7-5-4-6-8-22/h4-12H,3,13-19H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 481.69 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1022008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).