5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione

C14H17N5OS — CID 23412211

IUPAC5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione
SMILESCOc1ccccc1N1CCN(c2cn[nH]c(=S)n2)CC1
InChIInChI=1S/C14H17N5OS/c1-20-12-5-3-2-4-11(12)18-6-8-19(9-7-18)13-10-15-17-14(21)16-13/h2-5,10H,6-9H2,1H3,(H,16,17,21)
InChIKeySJGXOTPBMJBPMR-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.87
Rot. Bonds3

About 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione

5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione (PubChem CID 23412211) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione
PubChem CID23412211
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione
SMILESCOc1ccccc1N1CCN(c2cn[nH]c(=S)n2)CC1
InChIInChI=1S/C14H17N5OS/c1-20-12-5-3-2-4-11(12)18-6-8-19(9-7-18)13-10-15-17-14(21)16-13/h2-5,10H,6-9H2,1H3,(H,16,17,21)
InChIKeySJGXOTPBMJBPMR-UHFFFAOYSA-N
XLogP1.87
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazine-6-thione
CID 50743559
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1H-indazole
CID 166277175
4-chloro-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 94948965
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpyrimidine
CID 155823172
4-[4-(2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 51491376
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
1-(2-methoxyphenyl)-4-[2-(2H-triazol-4-yl)ethyl]piperazine;hydrochloride
CID 142648010
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-2,3-dihydroindole
CID 112957347
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
5-iodo-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 115620486
4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-2-methylsulfanylpyrimidine
CID 155800473

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione (CID 23412211) is 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione is COc1ccccc1N1CCN(c2cn[nH]c(=S)n2)CC1.
What is the InChIKey of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione?
The InChIKey is SJGXOTPBMJBPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-20-12-5-3-2-4-11(12)18-6-8-19(9-7-18)13-10-15-17-14(21)16-13/h2-5,10H,6-9H2,1H3,(H,16,17,21).
What are the key properties of 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione?
5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione has a molecular weight of 303.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).