(5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

C23H26ClF3N6S — CID 160731194

IUPAC(5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCc1ccc(-c2nnc(SCCCN3C[C@H]4CC4(c4ccc(C(F)(F)F)nc4)C3)n2C)cn1.Cl
InChIInChI=1S/C23H25F3N6S.ClH/c1-15-4-5-16(11-27-15)20-29-30-21(31(20)2)33-9-3-8-32-13-18-10-22(18,14-32)17-6-7-19(28-12-17)23(24,25)26;/h4-7,11-12,18H,3,8-10,13-14H2,1-2H3;1H/t18-,22?;/m1./s1
InChIKeyIDGSSVAISKUHMS-PQMWQWLJSA-N
MW511.02 g/mol
LogP4.78
Rot. Bonds7

About (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

(5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 160731194) has the molecular formula C23H26ClF3N6S and a molecular weight of 511.02 g/mol. Its IUPAC name is (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID160731194
Molecular FormulaC23H26ClF3N6S
Molecular Weight511.02 g/mol
Exact Mass510.16
IUPAC Name(5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCc1ccc(-c2nnc(SCCCN3C[C@H]4CC4(c4ccc(C(F)(F)F)nc4)C3)n2C)cn1.Cl
InChIInChI=1S/C23H25F3N6S.ClH/c1-15-4-5-16(11-27-15)20-29-30-21(31(20)2)33-9-3-8-32-13-18-10-22(18,14-32)17-6-7-19(28-12-17)23(24,25)26;/h4-7,11-12,18H,3,8-10,13-14H2,1-2H3;1H/t18-,22?;/m1./s1
InChIKeyIDGSSVAISKUHMS-PQMWQWLJSA-N
XLogP4.78
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 160731194) is (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cc1ccc(-c2nnc(SCCCN3C[C@H]4CC4(c4ccc(C(F)(F)F)nc4)C3)n2C)cn1.Cl.
What is the InChIKey of (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is IDGSSVAISKUHMS-PQMWQWLJSA-N. The full InChI is InChI=1S/C23H25F3N6S.ClH/c1-15-4-5-16(11-27-15)20-29-30-21(31(20)2)33-9-3-8-32-13-18-10-22(18,14-32)17-6-7-19(28-12-17)23(24,25)26;/h4-7,11-12,18H,3,8-10,13-14H2,1-2H3;1H/t18-,22?;/m1./s1.
What are the key properties of (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
(5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 511.02 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-[[4-methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 160731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).