10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C19H19F3N6O2S — CID 67350069

IUPAC10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCc1nc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C19H19F3N6O2S/c1-10-24-18(27-25-10)11-6-13-8-16-15(9-23-26-16)17(7-11)28(13)31(29,30)14-4-2-12(3-5-14)19(20,21)22/h2-5,9,11,13,17H,6-8H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyXRHWIOQJWQQINO-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.09
Rot. Bonds3

About 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 67350069) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID67350069
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCc1nc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C19H19F3N6O2S/c1-10-24-18(27-25-10)11-6-13-8-16-15(9-23-26-16)17(7-11)28(13)31(29,30)14-4-2-12(3-5-14)19(20,21)22/h2-5,9,11,13,17H,6-8H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyXRHWIOQJWQQINO-UHFFFAOYSA-N
XLogP3.09
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 67350069) is 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is Cc1nc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is XRHWIOQJWQQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-10-24-18(27-25-10)11-6-13-8-16-15(9-23-26-16)17(7-11)28(13)31(29,30)14-4-2-12(3-5-14)19(20,21)22/h2-5,9,11,13,17H,6-8H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 452.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-methyl-1H-1,2,4-triazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 67350069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).