2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C14H15F3N4O3S — CID 91910641

IUPAC2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C14H15F3N4O3S/c1-19-13(22)21-9-8-20(7-6-12(21)18-19)25(23,24)11-5-3-2-4-10(11)14(15,16)17/h2-5H,6-9H2,1H3
InChIKeyJSYUKXWMBCUSJD-UHFFFAOYSA-N
MW376.36 g/mol
LogP0.85
Rot. Bonds2

About 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910641) has the molecular formula C14H15F3N4O3S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910641
Molecular FormulaC14H15F3N4O3S
Molecular Weight376.36 g/mol
Exact Mass376.08
IUPAC Name2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C14H15F3N4O3S/c1-19-13(22)21-9-8-20(7-6-12(21)18-19)25(23,24)11-5-3-2-4-10(11)14(15,16)17/h2-5H,6-9H2,1H3
InChIKeyJSYUKXWMBCUSJD-UHFFFAOYSA-N
XLogP0.85
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910641) is 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is JSYUKXWMBCUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3S/c1-19-13(22)21-9-8-20(7-6-12(21)18-19)25(23,24)11-5-3-2-4-10(11)14(15,16)17/h2-5H,6-9H2,1H3.
What are the key properties of 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 376.36 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-(trifluoromethyl)phenyl]sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).