2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C25H31N5O2S — CID 986473

IUPAC2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1
InChIInChI=1S/C25H31N5O2S/c1-28-23(10-6-7-20-11-13-22(32-2)14-12-20)26-27-25(28)33-19-24(31)30-17-15-29(16-18-30)21-8-4-3-5-9-21/h3-5,8-9,11-14H,6-7,10,15-19H2,1-2H3
InChIKeyMSPFFJVKNMHMIE-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.44
Rot. Bonds9

About 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 986473) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID986473
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1
InChIInChI=1S/C25H31N5O2S/c1-28-23(10-6-7-20-11-13-22(32-2)14-12-20)26-27-25(28)33-19-24(31)30-17-15-29(16-18-30)21-8-4-3-5-9-21/h3-5,8-9,11-14H,6-7,10,15-19H2,1-2H3
InChIKeyMSPFFJVKNMHMIE-UHFFFAOYSA-N
XLogP3.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239261
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 27443435
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 40684880
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 838604
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 4694722
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 16880217
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212676
3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3359967
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2996183
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 986473) is 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1ccc(CCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1.
What is the InChIKey of 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is MSPFFJVKNMHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-28-23(10-6-7-20-11-13-22(32-2)14-12-20)26-27-25(28)33-19-24(31)30-17-15-29(16-18-30)21-8-4-3-5-9-21/h3-5,8-9,11-14H,6-7,10,15-19H2,1-2H3.
What are the key properties of 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 465.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 986473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).