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

C26H26N6OS — CID 2997675

IUPAC2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1
InChIInChI=1S/C26H26N6OS/c1-20-7-5-6-10-23(20)32-25(21-11-13-27-14-12-21)28-29-26(32)34-19-24(33)31-17-15-30(16-18-31)22-8-3-2-4-9-22/h2-14H,15-19H2,1H3
InChIKeyXBRLXZHKGRANIN-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.08
Rot. Bonds6

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

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2997675) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2997675
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1
InChIInChI=1S/C26H26N6OS/c1-20-7-5-6-10-23(20)32-25(21-11-13-27-14-12-21)28-29-26(32)34-19-24(33)31-17-15-30(16-18-31)22-8-3-2-4-9-22/h2-14H,15-19H2,1H3
InChIKeyXBRLXZHKGRANIN-UHFFFAOYSA-N
XLogP4.08
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2997675) is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is XBRLXZHKGRANIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-20-7-5-6-10-23(20)32-25(21-11-13-27-14-12-21)28-29-26(32)34-19-24(33)31-17-15-30(16-18-31)22-8-3-2-4-9-22/h2-14H,15-19H2,1H3.
What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 470.60 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2997675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).