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

C15H19N5OS — CID 3163865

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C15H19N5OS/c1-12-16-15(18-17-12)22-11-14(21)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,17,18)
InChIKeyBRHDFDUSQRYWKK-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.55
Rot. Bonds4

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

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3163865) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3163865
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C15H19N5OS/c1-12-16-15(18-17-12)22-11-14(21)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,17,18)
InChIKeyBRHDFDUSQRYWKK-UHFFFAOYSA-N
XLogP1.55
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 2167462
2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 969724
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2567887
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 4162755
N-(3-chlorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 895833
1-(2,3-Dihydro-indol-1-yl)-2-(5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 941675
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3163865) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is BRHDFDUSQRYWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-12-16-15(18-17-12)22-11-14(21)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,17,18).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 317.42 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3163865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).