3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine

C16H22F3N3S — CID 175948096

IUPAC3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine
SMILESCCSC1=NCN(C(C)(C)C)CN1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H22F3N3S/c1-5-23-15-20-9-22(16(2,3)4)10-21(15)8-11-6-13(18)14(19)7-12(11)17/h6-7H,5,8-10H2,1-4H3
InChIKeyDVCMHWLTZPUJJQ-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.04
Rot. Bonds3

About 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine

3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine (PubChem CID 175948096) has the molecular formula C16H22F3N3S and a molecular weight of 345.43 g/mol. Its IUPAC name is 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine
PubChem CID175948096
Molecular FormulaC16H22F3N3S
Molecular Weight345.43 g/mol
Exact Mass345.15
IUPAC Name3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine
SMILESCCSC1=NCN(C(C)(C)C)CN1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H22F3N3S/c1-5-23-15-20-9-22(16(2,3)4)10-21(15)8-11-6-13(18)14(19)7-12(11)17/h6-7H,5,8-10H2,1-4H3
InChIKeyDVCMHWLTZPUJJQ-UHFFFAOYSA-N
XLogP4.04
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
The IUPAC name of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine (CID 175948096) is 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
The canonical SMILES for 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine is CCSC1=NCN(C(C)(C)C)CN1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
The InChIKey is DVCMHWLTZPUJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3S/c1-5-23-15-20-9-22(16(2,3)4)10-21(15)8-11-6-13(18)14(19)7-12(11)17/h6-7H,5,8-10H2,1-4H3.
What are the key properties of 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine?
3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine has a molecular weight of 345.43 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-ethylsulfanyl-1-[(2,4,5-trifluorophenyl)methyl]-2,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 175948096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).