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

C18H17F3N6O2S — CID 56672710

IUPAC10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ncn[nH]1)C2
InChIInChI=1S/C18H17F3N6O2S/c19-18(20,21)11-1-3-13(4-2-11)30(28,29)27-12-5-10(17-22-9-24-26-17)6-16(27)14-8-23-25-15(14)7-12/h1-4,8-10,12,16H,5-7H2,(H,23,25)(H,22,24,26)
InChIKeyGFLCDRXRUKOTNK-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.78
Rot. Bonds3

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

10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56672710) has the molecular formula C18H17F3N6O2S and a molecular weight of 438.44 g/mol. Its IUPAC name is 10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56672710
Molecular FormulaC18H17F3N6O2S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ncn[nH]1)C2
InChIInChI=1S/C18H17F3N6O2S/c19-18(20,21)11-1-3-13(4-2-11)30(28,29)27-12-5-10(17-22-9-24-26-17)6-16(27)14-8-23-25-15(14)7-12/h1-4,8-10,12,16H,5-7H2,(H,23,25)(H,22,24,26)
InChIKeyGFLCDRXRUKOTNK-UHFFFAOYSA-N
XLogP2.78
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-(1H-1,2,4-triazol-5-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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Related Compounds

4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c][1,8]naphthyridine
CID 24865251
CID 56658871
CID 56658871
4-[5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 176896493
1-(difluoromethyl)-N-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-5-methylpyrazole-4-sulfonamide
CID 53008620
1-(Difluoromethyl)-5-methyl-N~4~-{2-[5-(4-methylbenzyl)-1H-1,2,4-triazol-3-YL]ethyl}-1H-pyrazole-4-sulfonamide
CID 53008626
4-Pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 16731363
6-Methyl-4-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 16731364
10-(3-Imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45278588
10-(2-Methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 67308306
10-(1-Methylpyrazol-3-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 67309092
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
N-[(1R,5S)-3,3-difluoro-5-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)benzenesulfonamide
CID 67492339

Frequently Asked Questions

What is the IUPAC name of 10-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56672710) is 10-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ncn[nH]1)C2.
What is the InChIKey of 10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is GFLCDRXRUKOTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S/c19-18(20,21)11-1-3-13(4-2-11)30(28,29)27-12-5-10(17-22-9-24-26-17)6-16(27)14-8-23-25-15(14)7-12/h1-4,8-10,12,16H,5-7H2,(H,23,25)(H,22,24,26).
What are the key properties of 10-(1H-1,2,4-triazol-5-yl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(1H-1,2,4-triazol-5-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 438.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-1,2,4-triazol-5-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 56672710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).