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

C27H30N6OS — CID 3241829

IUPAC2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N6OS/c1-21-10-12-23(13-11-21)33-25(19-24-9-6-14-30(24)2)28-29-27(33)35-20-26(34)32-17-15-31(16-18-32)22-7-4-3-5-8-22/h3-14H,15-20H2,1-2H3
InChIKeyLFFUAVGGGZEOQK-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.95
Rot. Bonds7

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

2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3241829) has the molecular formula C27H30N6OS and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3241829
Molecular FormulaC27H30N6OS
Molecular Weight486.65 g/mol
Exact Mass486.22
IUPAC Name2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N6OS/c1-21-10-12-23(13-11-21)33-25(19-24-9-6-14-30(24)2)28-29-27(33)35-20-26(34)32-17-15-31(16-18-32)22-7-4-3-5-8-22/h3-14H,15-20H2,1-2H3
InChIKeyLFFUAVGGGZEOQK-UHFFFAOYSA-N
XLogP3.95
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3241829) is 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LFFUAVGGGZEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6OS/c1-21-10-12-23(13-11-21)33-25(19-24-9-6-14-30(24)2)28-29-27(33)35-20-26(34)32-17-15-31(16-18-32)22-7-4-3-5-8-22/h3-14H,15-20H2,1-2H3.
What are the key properties of 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 486.65 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3241829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).