(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C17H20F3N5S — CID 12001195

IUPAC(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1nnnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3N5S/c1-24-15(21-22-23-24)26-8-2-7-25-10-14-9-16(14,11-25)12-3-5-13(6-4-12)17(18,19)20/h3-6,14H,2,7-11H2,1H3/t14-,16+/m0/s1
InChIKeyCASAYZOYKXGTCV-GOEBONIOSA-N
MW383.44 g/mol
LogP2.98
Rot. Bonds6

About (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 12001195) has the molecular formula C17H20F3N5S and a molecular weight of 383.44 g/mol. Its IUPAC name is (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID12001195
Molecular FormulaC17H20F3N5S
Molecular Weight383.44 g/mol
Exact Mass383.14
IUPAC Name(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1nnnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3N5S/c1-24-15(21-22-23-24)26-8-2-7-25-10-14-9-16(14,11-25)12-3-5-13(6-4-12)17(18,19)20/h3-6,14H,2,7-11H2,1H3/t14-,16+/m0/s1
InChIKeyCASAYZOYKXGTCV-GOEBONIOSA-N
XLogP2.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 12001195) is (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1nnnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is CASAYZOYKXGTCV-GOEBONIOSA-N. The full InChI is InChI=1S/C17H20F3N5S/c1-24-15(21-22-23-24)26-8-2-7-25-10-14-9-16(14,11-25)12-3-5-13(6-4-12)17(18,19)20/h3-6,14H,2,7-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 383.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 12001195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).