5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C20H24N6O3S2 — CID 55626863

IUPAC5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4cccnc4)CC3)c(=S)n2C)cc1
InChIInChI=1S/C20H24N6O3S2/c1-23-19(16-5-7-17(29-2)8-6-16)22-26(20(23)30)15-24-10-12-25(13-11-24)31(27,28)18-4-3-9-21-14-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyGMIALIOCBQJALE-UHFFFAOYSA-N
MW460.59 g/mol
LogP1.99
Rot. Bonds6

About 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 55626863) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID55626863
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Name5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4cccnc4)CC3)c(=S)n2C)cc1
InChIInChI=1S/C20H24N6O3S2/c1-23-19(16-5-7-17(29-2)8-6-16)22-26(20(23)30)15-24-10-12-25(13-11-24)31(27,28)18-4-3-9-21-14-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyGMIALIOCBQJALE-UHFFFAOYSA-N
XLogP1.99
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626976
5-(4-methoxyphenyl)-4-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 36622481
4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55627021
2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 24606194
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118
5-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55859948
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 55626885
tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate
CID 55860335
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
1-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 90533550

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 55626863) is 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4cccnc4)CC3)c(=S)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is GMIALIOCBQJALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-23-19(16-5-7-17(29-2)8-6-16)22-26(20(23)30)15-24-10-12-25(13-11-24)31(27,28)18-4-3-9-21-14-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 460.59 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55626863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).