3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione

C9H6F3N3S — CID 122431916

IUPAC3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione
SMILESCn1nnc2cccc(C(F)(F)F)c2c1=S
InChIInChI=1S/C9H6F3N3S/c1-15-8(16)7-5(9(10,11)12)3-2-4-6(7)13-14-15/h2-4H,1H3
InChIKeyJZYLMWSDMSAMBO-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.72
Rot. Bonds

About 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione

3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione (PubChem CID 122431916) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione
PubChem CID122431916
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione
SMILESCn1nnc2cccc(C(F)(F)F)c2c1=S
InChIInChI=1S/C9H6F3N3S/c1-15-8(16)7-5(9(10,11)12)3-2-4-6(7)13-14-15/h2-4H,1H3
InChIKeyJZYLMWSDMSAMBO-UHFFFAOYSA-N
XLogP2.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione?
The IUPAC name of 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione (CID 122431916) is 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione is Cn1nnc2cccc(C(F)(F)F)c2c1=S.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione?
The InChIKey is JZYLMWSDMSAMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c1-15-8(16)7-5(9(10,11)12)3-2-4-6(7)13-14-15/h2-4H,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione?
3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione has a molecular weight of 245.23 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)-1,2,3-benzotriazine-4-thione is sourced from PubChem (CID 122431916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).