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

C13H16Cl2N3S+ — CID 6933652

IUPAC3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESClc1ccc(CSC2=NC[NH+](C3CC3)CN2)cc1Cl
InChIInChI=1S/C13H15Cl2N3S/c14-11-4-1-9(5-12(11)15)6-19-13-16-7-18(8-17-13)10-2-3-10/h1,4-5,10H,2-3,6-8H2,(H,16,17)/p+1
InChIKeyOYQQGFBYZKZYAA-UHFFFAOYSA-O
MW317.26 g/mol
LogP2.15
Rot. Bonds3

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

3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6933652) has the molecular formula C13H16Cl2N3S+ and a molecular weight of 317.26 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6933652
Molecular FormulaC13H16Cl2N3S+
Molecular Weight317.26 g/mol
Exact Mass316.04
IUPAC Name3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESClc1ccc(CSC2=NC[NH+](C3CC3)CN2)cc1Cl
InChIInChI=1S/C13H15Cl2N3S/c14-11-4-1-9(5-12(11)15)6-19-13-16-7-18(8-17-13)10-2-3-10/h1,4-5,10H,2-3,6-8H2,(H,16,17)/p+1
InChIKeyOYQQGFBYZKZYAA-UHFFFAOYSA-O
XLogP2.15
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6933652) is 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is Clc1ccc(CSC2=NC[NH+](C3CC3)CN2)cc1Cl.
What is the InChIKey of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is OYQQGFBYZKZYAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15Cl2N3S/c14-11-4-1-9(5-12(11)15)6-19-13-16-7-18(8-17-13)10-2-3-10/h1,4-5,10H,2-3,6-8H2,(H,16,17)/p+1.
What are the key properties of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 317.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6933652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).