6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione

C14H17N5S — CID 23412391

IUPAC6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione
SMILESCc1n[nH]c(=S)nc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H17N5S/c1-11-13(15-14(20)17-16-11)19-9-7-18(8-10-19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,17,20)
InChIKeyJRGSCSHWYWLGCT-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.17
Rot. Bonds2

About 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione

6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione (PubChem CID 23412391) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione
PubChem CID23412391
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione
SMILESCc1n[nH]c(=S)nc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H17N5S/c1-11-13(15-14(20)17-16-11)19-9-7-18(8-10-19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,17,20)
InChIKeyJRGSCSHWYWLGCT-UHFFFAOYSA-N
XLogP2.17
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,5-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 63735915
5-[4-[4-(4-phenylpiperazin-1-yl)quinazolin-2-yl]piperazin-1-yl]-3H-1,3,4-oxadiazole-2-thione
CID 139229723
4-chloro-5-methyl-6-(4-phenylpiperazin-1-yl)pyrimidine
CID 63735916
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
3-benzyl-7-methyl-4-(4-phenylpiperazin-1-yl)triazolo[4,5-d]pyridazine
CID 23606914
2-chloro-5-fluoro-4-(4-phenylpiperazin-1-yl)pyrimidine;ethane
CID 143330280
3,5-dichloro-2-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyridin-4-amine
CID 10430594
4-(6-methyl-3-oxo-2H-1,2,4-triazin-5-yl)piperazine-1-carbaldehyde
CID 23412064
2,4-dichloro-6-(4-phenylpiperazin-1-yl)-1,3,5-triazine
CID 62859583
4-(4-methylphenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135644799
1-(4,6-dimethyl-2-pyridinyl)-4-phenylpiperazine
CID 141329163
5-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 30182677

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione (CID 23412391) is 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione is Cc1n[nH]c(=S)nc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione?
The InChIKey is JRGSCSHWYWLGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-11-13(15-14(20)17-16-11)19-9-7-18(8-10-19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,15,17,20).
What are the key properties of 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione?
6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione has a molecular weight of 287.39 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-phenylpiperazin-1-yl)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).