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

C14H20ClN3OS — CID 2806756

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESCOCCCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C14H20ClN3OS/c1-19-8-2-7-18-10-16-14(17-11-18)20-9-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,17)
InChIKeyFBWLHKXJTOMTOW-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.79
Rot. Bonds6

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

6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806756) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806756
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESCOCCCN1CN=C(SCc2ccc(Cl)cc2)NC1
InChIInChI=1S/C14H20ClN3OS/c1-19-8-2-7-18-10-16-14(17-11-18)20-9-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,17)
InChIKeyFBWLHKXJTOMTOW-UHFFFAOYSA-N
XLogP2.79
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.79
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-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine (CID 2806756) is 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine is COCCCN1CN=C(SCc2ccc(Cl)cc2)NC1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is FBWLHKXJTOMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-19-8-2-7-18-10-16-14(17-11-18)20-9-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,17).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 313.85 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).