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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).