N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine

C12H6ClF3N6O2S2 — CID 73295898

IUPACN-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)c1ncc(Nc2nncs2)nn1
InChIInChI=1S/C12H6ClF3N6O2S2/c13-8-2-1-6(3-7(8)12(14,15)16)26(23,24)11-17-4-9(20-22-11)19-10-21-18-5-25-10/h1-5H,(H,19,20,21)
InChIKeyKXSGSZSNBGOCDY-UHFFFAOYSA-N
MW422.80 g/mol
LogP2.97
Rot. Bonds4

About N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine

N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 73295898) has the molecular formula C12H6ClF3N6O2S2 and a molecular weight of 422.80 g/mol. Its IUPAC name is N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine
PubChem CID73295898
Molecular FormulaC12H6ClF3N6O2S2
Molecular Weight422.80 g/mol
Exact Mass421.96
IUPAC NameN-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine
SMILESO=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)c1ncc(Nc2nncs2)nn1
InChIInChI=1S/C12H6ClF3N6O2S2/c13-8-2-1-6(3-7(8)12(14,15)16)26(23,24)11-17-4-9(20-22-11)19-10-21-18-5-25-10/h1-5H,(H,19,20,21)
InChIKeyKXSGSZSNBGOCDY-UHFFFAOYSA-N
XLogP2.97
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine (CID 73295898) is N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine is O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)c1ncc(Nc2nncs2)nn1.
What is the InChIKey of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is KXSGSZSNBGOCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N6O2S2/c13-8-2-1-6(3-7(8)12(14,15)16)26(23,24)11-17-4-9(20-22-11)19-10-21-18-5-25-10/h1-5H,(H,19,20,21).
What are the key properties of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine?
N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 422.80 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 73295898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).