(11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C14H19F3N4S — CID 171587635

IUPAC(11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)nc3CSC[C@H]2C1
InChIInChI=1S/C14H19F3N4S/c1-9(2)20-3-4-21-10(6-20)7-22-8-11-13(21)18-5-12(19-11)14(15,16)17/h5,9-10H,3-4,6-8H2,1-2H3/t10-/m1/s1
InChIKeySZVZNGFYGVSGLF-SNVBAGLBSA-N
MW332.40 g/mol
LogP2.64
Rot. Bonds1

About (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

(11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 171587635) has the molecular formula C14H19F3N4S and a molecular weight of 332.40 g/mol. Its IUPAC name is (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name(11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID171587635
Molecular FormulaC14H19F3N4S
Molecular Weight332.40 g/mol
Exact Mass332.13
IUPAC Name(11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCC(C)N1CCN2c3ncc(C(F)(F)F)nc3CSC[C@H]2C1
InChIInChI=1S/C14H19F3N4S/c1-9(2)20-3-4-21-10(6-20)7-22-8-11-13(21)18-5-12(19-11)14(15,16)17/h5,9-10H,3-4,6-8H2,1-2H3/t10-/m1/s1
InChIKeySZVZNGFYGVSGLF-SNVBAGLBSA-N
XLogP2.64
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 171587635) is (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is CC(C)N1CCN2c3ncc(C(F)(F)F)nc3CSC[C@H]2C1.
What is the InChIKey of (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is SZVZNGFYGVSGLF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19F3N4S/c1-9(2)20-3-4-21-10(6-20)7-22-8-11-13(21)18-5-12(19-11)14(15,16)17/h5,9-10H,3-4,6-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
(11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 332.40 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13-propan-2-yl-5-(trifluoromethyl)-9-thia-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 171587635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).