3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide

C13H16BrCl2N3S — CID 2798320

IUPAC3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
SMILESBr.Clc1ccc(CSC2=NCN(C3CC3)CN2)cc1Cl
InChIInChI=1S/C13H15Cl2N3S.BrH/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);1H
InChIKeyXAVRDERVNNRTRJ-UHFFFAOYSA-N
MW397.17 g/mol
LogP4.14
Rot. Bonds3

About 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide

3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide (PubChem CID 2798320) has the molecular formula C13H16BrCl2N3S and a molecular weight of 397.17 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide.

Molecular Properties

Compound Name3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
PubChem CID2798320
Molecular FormulaC13H16BrCl2N3S
Molecular Weight397.17 g/mol
Exact Mass394.96
IUPAC Name3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
SMILESBr.Clc1ccc(CSC2=NCN(C3CC3)CN2)cc1Cl
InChIInChI=1S/C13H15Cl2N3S.BrH/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);1H
InChIKeyXAVRDERVNNRTRJ-UHFFFAOYSA-N
XLogP4.14
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide with MolForge

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Related Compounds

2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 409779
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 6602910
2-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 2383454
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738
2-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 5351706
(3,4-dichlorophenyl)methyl N,N'-dimethylcarbamimidothioate
CID 8866483
2-[6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazin-3-yl]ethanol chloride
CID 45108827
6-[(3,4-dichlorophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108828
3-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine chloride
CID 45108832
4-(4-Chlorobenzylthio)-1-propyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 24812357
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropyl-2,4-dihydro-1H-1,3,5-triazine
CID 2798323
3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798321

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The IUPAC name of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide (CID 2798320) is 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide.
What is the SMILES notation for 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The canonical SMILES for 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide is Br.Clc1ccc(CSC2=NCN(C3CC3)CN2)cc1Cl.
What is the InChIKey of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
The InChIKey is XAVRDERVNNRTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S.BrH/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);1H.
What are the key properties of 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide?
3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide has a molecular weight of 397.17 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(3,4-dichlorophenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine;hydrobromide is sourced from PubChem (CID 2798320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).