(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;hydrochloride

C24H27ClF3N5S — CID 44626841

IUPAC(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;hydrochloride
SMILESCc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1.Cl
InChIInChI=1S/C24H26F3N5S.ClH/c1-16-4-5-17(13-28-16)21-29-30-22(31(21)2)33-11-3-10-32-14-20-12-23(20,15-32)18-6-8-19(9-7-18)24(25,26)27;/h4-9,13,20H,3,10-12,14-15H2,1-2H3;1H/t20-,23+;/m0./s1
InChIKeyWAFBUQPEOUFQIX-UULHHVIKSA-N
MW510.03 g/mol
LogP5.38
Rot. Bonds7

About (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;hydrochloride

(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;hydrochloride (PubChem CID 44626841) has the molecular formula C24H27ClF3N5S and a molecular weight of 510.03 g/mol. Its IUPAC name is (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;hydrochloride.

Molecular Properties

Compound Name(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;hydrochloride
PubChem CID44626841
Molecular FormulaC24H27ClF3N5S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC Name(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;hydrochloride
SMILESCc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1.Cl
InChIInChI=1S/C24H26F3N5S.ClH/c1-16-4-5-17(13-28-16)21-29-30-22(31(21)2)33-11-3-10-32-14-20-12-23(20,15-32)18-6-8-19(9-7-18)24(25,26)27;/h4-9,13,20H,3,10-12,14-15H2,1-2H3;1H/t20-,23+;/m0./s1
InChIKeyWAFBUQPEOUFQIX-UULHHVIKSA-N
XLogP5.38
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;hydrochloride?
The IUPAC name of (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;hydrochloride (CID 44626841) is (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;hydrochloride.
What is the SMILES notation for (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;hydrochloride?
The canonical SMILES for (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;hydrochloride is Cc1ccc(-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1.Cl.
What is the InChIKey of (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;hydrochloride?
The InChIKey is WAFBUQPEOUFQIX-UULHHVIKSA-N. The full InChI is InChI=1S/C24H26F3N5S.ClH/c1-16-4-5-17(13-28-16)21-29-30-22(31(21)2)33-11-3-10-32-14-20-12-23(20,15-32)18-6-8-19(9-7-18)24(25,26)27;/h4-9,13,20H,3,10-12,14-15H2,1-2H3;1H/t20-,23+;/m0./s1.
What are the key properties of (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;hydrochloride?
(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;hydrochloride has a molecular weight of 510.03 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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;hydrochloride is sourced from PubChem (CID 44626841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).