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

C15H19N5OS — CID 3364086

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H19N5OS/c1-18-12-16-17-15(18)22-11-14(21)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyLRAFSFBBGCXQII-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.26
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3364086) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3364086
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCn1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H19N5OS/c1-18-12-16-17-15(18)22-11-14(21)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyLRAFSFBBGCXQII-UHFFFAOYSA-N
XLogP1.26
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3364086) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cn1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LRAFSFBBGCXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-18-12-16-17-15(18)22-11-14(21)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 317.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3364086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).