4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole

C16H11ClF3N3O2S2 — CID 147325894

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11ClF3N3O2S2/c1-26-15-22-21-9-23(15)10-2-4-11(5-3-10)27(24,25)12-6-7-14(17)13(8-12)16(18,19)20/h2-9H,1H3
InChIKeyDASCQSMGNQRFHZ-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.49
Rot. Bonds4

About 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole (PubChem CID 147325894) has the molecular formula C16H11ClF3N3O2S2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole
PubChem CID147325894
Molecular FormulaC16H11ClF3N3O2S2
Molecular Weight433.86 g/mol
Exact Mass432.99
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11ClF3N3O2S2/c1-26-15-22-21-9-23(15)10-2-4-11(5-3-10)27(24,25)12-6-7-14(17)13(8-12)16(18,19)20/h2-9H,1H3
InChIKeyDASCQSMGNQRFHZ-UHFFFAOYSA-N
XLogP4.49
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1,3,4-oxadiazol-2-amine
CID 73295729
5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine
CID 153379618
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1145634
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitrophenyl]piperidine
CID 139507437
4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24803453
N-[3-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazin-6-yl]-1,3,4-thiadiazol-2-amine
CID 73295898
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 3729076
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpropan-2-imine
CID 54115419
2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 134017333
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole (CID 147325894) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole is CSc1nncn1-c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is DASCQSMGNQRFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S2/c1-26-15-22-21-9-23(15)10-2-4-11(5-3-10)27(24,25)12-6-7-14(17)13(8-12)16(18,19)20/h2-9H,1H3.
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 433.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 147325894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).