4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione

C16H23N5O3S2 — CID 18524240

IUPAC4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]c1=S
InChIInChI=1S/C16H23N5O3S2/c1-19-7-9-20(10-8-19)26(22,23)14-5-3-13(4-6-14)15-17-18-16(25)21(15)11-12-24-2/h3-6H,7-12H2,1-2H3,(H,18,25)
InChIKeyNWGSTGMMWRMZLJ-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.19
Rot. Bonds6

About 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 18524240) has the molecular formula C16H23N5O3S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID18524240
Molecular FormulaC16H23N5O3S2
Molecular Weight397.53 g/mol
Exact Mass397.12
IUPAC Name4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]c1=S
InChIInChI=1S/C16H23N5O3S2/c1-19-7-9-20(10-8-19)26(22,23)14-5-3-13(4-6-14)15-17-18-16(25)21(15)11-12-24-2/h3-6H,7-12H2,1-2H3,(H,18,25)
InChIKeyNWGSTGMMWRMZLJ-UHFFFAOYSA-N
XLogP1.19
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 27520979
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10367480
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
3-(3-chloro-4-pyridinyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 113300499
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 16574369
4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18524231
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523315

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione (CID 18524240) is 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione is COCCn1c(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NWGSTGMMWRMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S2/c1-19-7-9-20(10-8-19)26(22,23)14-5-3-13(4-6-14)15-17-18-16(25)21(15)11-12-24-2/h3-6H,7-12H2,1-2H3,(H,18,25).
What are the key properties of 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 397.53 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18524240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).