4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

C13H14ClFN4O2S — CID 75519922

IUPAC4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1
InChIInChI=1S/C13H14ClFN4O2S/c14-12-7-11(1-2-13(12)15)19-9-10(16-17-19)8-18-3-5-22(20,21)6-4-18/h1-2,7,9H,3-6,8H2
InChIKeyYKVZKXPXFPPWOG-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.29
Rot. Bonds3

About 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 75519922) has the molecular formula C13H14ClFN4O2S and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID75519922
Molecular FormulaC13H14ClFN4O2S
Molecular Weight344.80 g/mol
Exact Mass344.05
IUPAC Name4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1
InChIInChI=1S/C13H14ClFN4O2S/c14-12-7-11(1-2-13(12)15)19-9-10(16-17-19)8-18-3-5-22(20,21)6-4-18/h1-2,7,9H,3-6,8H2
InChIKeyYKVZKXPXFPPWOG-UHFFFAOYSA-N
XLogP1.29
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 75453950
[(2R)-4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]morpholin-2-yl]methanol
CID 99853569
(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
CID 97350153
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 75502345
(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038433
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine
CID 117167709
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309889
(Z)-N-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanimine
CID 70951101

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 75519922) is 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1.
What is the InChIKey of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is YKVZKXPXFPPWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2S/c14-12-7-11(1-2-13(12)15)19-9-10(16-17-19)8-18-3-5-22(20,21)6-4-18/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 344.80 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 75519922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).