3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C13H17FN3S+ — CID 6933651

IUPAC3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESFc1cccc(CSC2=NC[NH+](C3CC3)CN2)c1
InChIInChI=1S/C13H16FN3S/c14-11-3-1-2-10(6-11)7-18-13-15-8-17(9-16-13)12-4-5-12/h1-3,6,12H,4-5,7-9H2,(H,15,16)/p+1
InChIKeyYQFVGSUUVNOUTM-UHFFFAOYSA-O
MW266.36 g/mol
LogP0.98
Rot. Bonds3

About 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6933651) has the molecular formula C13H17FN3S+ and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6933651
Molecular FormulaC13H17FN3S+
Molecular Weight266.36 g/mol
Exact Mass266.11
IUPAC Name3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESFc1cccc(CSC2=NC[NH+](C3CC3)CN2)c1
InChIInChI=1S/C13H16FN3S/c14-11-3-1-2-10(6-11)7-18-13-15-8-17(9-16-13)12-4-5-12/h1-3,6,12H,4-5,7-9H2,(H,15,16)/p+1
InChIKeyYQFVGSUUVNOUTM-UHFFFAOYSA-O
XLogP0.98
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6933651) is 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is Fc1cccc(CSC2=NC[NH+](C3CC3)CN2)c1.
What is the InChIKey of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is YQFVGSUUVNOUTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16FN3S/c14-11-3-1-2-10(6-11)7-18-13-15-8-17(9-16-13)12-4-5-12/h1-3,6,12H,4-5,7-9H2,(H,15,16)/p+1.
What are the key properties of 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 266.36 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(3-fluorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6933651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).