5-(trifluoromethylsulfanyl)-2H-benzotriazole

C7H4F3N3S — CID 119087324

IUPAC5-(trifluoromethylsulfanyl)-2H-benzotriazole
SMILESFC(F)(F)Sc1ccc2n[nH]nc2c1
InChIInChI=1S/C7H4F3N3S/c8-7(9,10)14-4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)
InChIKeyYPXGKVNMPAVDPZ-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.57
Rot. Bonds1

About 5-(trifluoromethylsulfanyl)-2H-benzotriazole

5-(trifluoromethylsulfanyl)-2H-benzotriazole (PubChem CID 119087324) has the molecular formula C7H4F3N3S and a molecular weight of 219.19 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanyl)-2H-benzotriazole.

Molecular Properties

Compound Name5-(trifluoromethylsulfanyl)-2H-benzotriazole
PubChem CID119087324
Molecular FormulaC7H4F3N3S
Molecular Weight219.19 g/mol
Exact Mass219.01
IUPAC Name5-(trifluoromethylsulfanyl)-2H-benzotriazole
SMILESFC(F)(F)Sc1ccc2n[nH]nc2c1
InChIInChI=1S/C7H4F3N3S/c8-7(9,10)14-4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13)
InChIKeyYPXGKVNMPAVDPZ-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
CID 134691878
sodium 5-oxidoperoxysulfanyl-2H-benzotriazole
CID 23543020
6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
CID 2735964
2-methylsulfanyl-6-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 119007378
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
1,2-dimethyl-4-(trifluoromethylsulfanyl)benzene;ethane
CID 143144581
2-(4-methylphenyl)-4-(trifluoromethylsulfanyl)pyridine
CID 162412116
1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 139371746
6-(trifluoromethylsulfanyl)-1,3-benzoxazole-2-sulfonyl chloride
CID 131522980
2H-benzotriazol-5-yl hypochlorite
CID 141130310
3,5-bis(trifluoromethylsulfanyl)pyridine
CID 13183076

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfanyl)-2H-benzotriazole?
The IUPAC name of 5-(trifluoromethylsulfanyl)-2H-benzotriazole (CID 119087324) is 5-(trifluoromethylsulfanyl)-2H-benzotriazole.
What is the SMILES notation for 5-(trifluoromethylsulfanyl)-2H-benzotriazole?
The canonical SMILES for 5-(trifluoromethylsulfanyl)-2H-benzotriazole is FC(F)(F)Sc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-(trifluoromethylsulfanyl)-2H-benzotriazole?
The InChIKey is YPXGKVNMPAVDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3S/c8-7(9,10)14-4-1-2-5-6(3-4)12-13-11-5/h1-3H,(H,11,12,13).
What are the key properties of 5-(trifluoromethylsulfanyl)-2H-benzotriazole?
5-(trifluoromethylsulfanyl)-2H-benzotriazole has a molecular weight of 219.19 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanyl)-2H-benzotriazole is sourced from PubChem (CID 119087324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).