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

C20H22N6OS — CID 1094274

IUPAC2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1
InChIInChI=1S/C20H22N6OS/c1-24-19(16-7-9-21-10-8-16)22-23-20(24)28-15-18(27)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyKFRMUJOVFZZBFV-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.32
Rot. Bonds5

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

2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1094274) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1094274
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1
InChIInChI=1S/C20H22N6OS/c1-24-19(16-7-9-21-10-8-16)22-23-20(24)28-15-18(27)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
InChIKeyKFRMUJOVFZZBFV-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 1094274) is 2-[(4-methyl-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-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is KFRMUJOVFZZBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-24-19(16-7-9-21-10-8-16)22-23-20(24)28-15-18(27)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 394.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1094274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).