2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline

C11H11F3N4O2S — CID 91926393

IUPAC2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESCS(=O)(=O)c1nc2nc(C(F)(F)F)c3c(n2n1)CCCC3
InChIInChI=1S/C11H11F3N4O2S/c1-21(19,20)10-16-9-15-8(11(12,13)14)6-4-2-3-5-7(6)18(9)17-10/h2-5H2,1H3
InChIKeyIYUMLVBFRVWASW-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.43
Rot. Bonds1

About 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline

2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline (PubChem CID 91926393) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline
PubChem CID91926393
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline
SMILESCS(=O)(=O)c1nc2nc(C(F)(F)F)c3c(n2n1)CCCC3
InChIInChI=1S/C11H11F3N4O2S/c1-21(19,20)10-16-9-15-8(11(12,13)14)6-4-2-3-5-7(6)18(9)17-10/h2-5H2,1H3
InChIKeyIYUMLVBFRVWASW-UHFFFAOYSA-N
XLogP1.43
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The IUPAC name of 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline (CID 91926393) is 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline.
What is the SMILES notation for 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The canonical SMILES for 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline is CS(=O)(=O)c1nc2nc(C(F)(F)F)c3c(n2n1)CCCC3.
What is the InChIKey of 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline?
The InChIKey is IYUMLVBFRVWASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-21(19,20)10-16-9-15-8(11(12,13)14)6-4-2-3-5-7(6)18(9)17-10/h2-5H2,1H3.
What are the key properties of 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline?
2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline has a molecular weight of 320.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-(trifluoromethyl)-6,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]quinazoline is sourced from PubChem (CID 91926393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).