(1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane

C24H30F3N7S — CID 145242273

IUPAC(1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane
SMILESCn1nccc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@H](C3)C2)n1C
InChIInChI=1S/C24H30F3N7S/c1-31-22(21-8-10-28-32(21)2)29-30-23(31)35-13-5-11-33-15-17-9-12-34(18(14-17)16-33)20-7-4-3-6-19(20)24(25,26)27/h3-4,6-8,10,17-18H,5,9,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyUNFFCAKPFYMWLW-QZTJIDSGSA-N
MW505.61 g/mol
LogP4.32
Rot. Bonds7

About (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane

(1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane (PubChem CID 145242273) has the molecular formula C24H30F3N7S and a molecular weight of 505.61 g/mol. Its IUPAC name is (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane
PubChem CID145242273
Molecular FormulaC24H30F3N7S
Molecular Weight505.61 g/mol
Exact Mass505.22
IUPAC Name(1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane
SMILESCn1nccc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@H](C3)C2)n1C
InChIInChI=1S/C24H30F3N7S/c1-31-22(21-8-10-28-32(21)2)29-30-23(31)35-13-5-11-33-15-17-9-12-34(18(14-17)16-33)20-7-4-3-6-19(20)24(25,26)27/h3-4,6-8,10,17-18H,5,9,11-16H2,1-2H3/t17-,18-/m1/s1
InChIKeyUNFFCAKPFYMWLW-QZTJIDSGSA-N
XLogP4.32
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1S,5R)-3-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol-3-yl]-thio}propyl)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11397017
(1S,5R)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11477018
(1S,5R)-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 11751828
CID 121304705
CID 121304705
CID 121315244
CID 121315244
CID 126534740
CID 126534740
5-[3-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535470
4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
CID 121315203
CID 121315203
CID 121315329
CID 121315329
CID 121315356
CID 121315356
(2R,3S)-5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315426

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane (CID 145242273) is (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane is Cn1nccc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccccc4C(F)(F)F)[C@H](C3)C2)n1C.
What is the InChIKey of (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane?
The InChIKey is UNFFCAKPFYMWLW-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H30F3N7S/c1-31-22(21-8-10-28-32(21)2)29-30-23(31)35-13-5-11-33-15-17-9-12-34(18(14-17)16-33)20-7-4-3-6-19(20)24(25,26)27/h3-4,6-8,10,17-18H,5,9,11-16H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane?
(1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane has a molecular weight of 505.61 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[2-(trifluoromethyl)phenyl]-2,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 145242273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).