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

C14H19Cl2N3OS — CID 2806754

IUPAC6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESCOCCCN1CN=C(SCc2ccc(Cl)cc2Cl)NC1
InChIInChI=1S/C14H19Cl2N3OS/c1-20-6-2-5-19-9-17-14(18-10-19)21-8-11-3-4-12(15)7-13(11)16/h3-4,7H,2,5-6,8-10H2,1H3,(H,17,18)
InChIKeyXVNQBAOWAJAILI-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.44
Rot. Bonds6

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

6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806754) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806754
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESCOCCCN1CN=C(SCc2ccc(Cl)cc2Cl)NC1
InChIInChI=1S/C14H19Cl2N3OS/c1-20-6-2-5-19-9-17-14(18-10-19)21-8-11-3-4-12(15)7-13(11)16/h3-4,7H,2,5-6,8-10H2,1H3,(H,17,18)
InChIKeyXVNQBAOWAJAILI-UHFFFAOYSA-N
XLogP3.44
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine (CID 2806754) is 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine is COCCCN1CN=C(SCc2ccc(Cl)cc2Cl)NC1.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is XVNQBAOWAJAILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3OS/c1-20-6-2-5-19-9-17-14(18-10-19)21-8-11-3-4-12(15)7-13(11)16/h3-4,7H,2,5-6,8-10H2,1H3,(H,17,18).
What are the key properties of 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 348.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).