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

C20H22N6OS — CID 980303

IUPAC2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H22N6OS/c21-19-22-23-20(26(19)17-9-5-2-6-10-17)28-15-18(27)25-13-11-24(12-14-25)16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,21,22)
InChIKeySORNJBVJESMQHR-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.29
Rot. Bonds5

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

2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 980303) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID980303
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H22N6OS/c21-19-22-23-20(26(19)17-9-5-2-6-10-17)28-15-18(27)25-13-11-24(12-14-25)16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,21,22)
InChIKeySORNJBVJESMQHR-UHFFFAOYSA-N
XLogP2.29
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 980303) is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is SORNJBVJESMQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c21-19-22-23-20(26(19)17-9-5-2-6-10-17)28-15-18(27)25-13-11-24(12-14-25)16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,21,22).
What are the key properties of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 394.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 980303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).