1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine

C16H23N5S — CID 155568415

IUPAC1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
SMILESCn1c(SCCCN2CCNCC2)nnc1-c1ccccc1
InChIInChI=1S/C16H23N5S/c1-20-15(14-6-3-2-4-7-14)18-19-16(20)22-13-5-10-21-11-8-17-9-12-21/h2-4,6-7,17H,5,8-13H2,1H3
InChIKeyXJKRLEJMJPXVGM-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.87
Rot. Bonds6

About 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine

1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine (PubChem CID 155568415) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
PubChem CID155568415
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
SMILESCn1c(SCCCN2CCNCC2)nnc1-c1ccccc1
InChIInChI=1S/C16H23N5S/c1-20-15(14-6-3-2-4-7-14)18-19-16(20)22-13-5-10-21-11-8-17-9-12-21/h2-4,6-7,17H,5,8-13H2,1H3
InChIKeyXJKRLEJMJPXVGM-UHFFFAOYSA-N
XLogP1.87
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
3-[[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2814542
4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-
CID 3087995
3-(Ethanesulfinyl)-4-methyl-5-phenyl-4H-1,2,4-triazole
CID 3087997
4H-1,2,4-Triazole, 3-(ethylthio)-4-methyl-5-phenyl-
CID 3088006

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine?
The IUPAC name of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine (CID 155568415) is 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine.
What is the SMILES notation for 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine?
The canonical SMILES for 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine is Cn1c(SCCCN2CCNCC2)nnc1-c1ccccc1.
What is the InChIKey of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine?
The InChIKey is XJKRLEJMJPXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-20-15(14-6-3-2-4-7-14)18-19-16(20)22-13-5-10-21-11-8-17-9-12-21/h2-4,6-7,17H,5,8-13H2,1H3.
What are the key properties of 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine?
1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine has a molecular weight of 317.46 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine is sourced from PubChem (CID 155568415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).