6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine

C16H17BrF6N6S2 — CID 163785457

IUPAC6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)N1CN=C(SCc2ccc(Br)cc2CSC2=NCN(C(F)(F)F)CN2)NC1
InChIInChI=1S/C16H17BrF6N6S2/c17-12-2-1-10(4-30-13-24-6-28(7-25-13)15(18,19)20)11(3-12)5-31-14-26-8-29(9-27-14)16(21,22)23/h1-3H,4-9H2,(H,24,25)(H,26,27)
InChIKeyMSDNTZRBOXRCND-UHFFFAOYSA-N
MW551.38 g/mol
LogP4.31
Rot. Bonds4

About 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine

6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 163785457) has the molecular formula C16H17BrF6N6S2 and a molecular weight of 551.38 g/mol. Its IUPAC name is 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine
PubChem CID163785457
Molecular FormulaC16H17BrF6N6S2
Molecular Weight551.38 g/mol
Exact Mass550.00
IUPAC Name6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)N1CN=C(SCc2ccc(Br)cc2CSC2=NCN(C(F)(F)F)CN2)NC1
InChIInChI=1S/C16H17BrF6N6S2/c17-12-2-1-10(4-30-13-24-6-28(7-25-13)15(18,19)20)11(3-12)5-31-14-26-8-29(9-27-14)16(21,22)23/h1-3H,4-9H2,(H,24,25)(H,26,27)
InChIKeyMSDNTZRBOXRCND-UHFFFAOYSA-N
XLogP4.31
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Related Compounds

6-[[4-bromo-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560615
6-[[4-bromo-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138574192
3-(trifluoromethyl)-6-[[2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 163711757
6-[[4-bromo-2-[[3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclopropylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 138561085
6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 138574515
6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 142560564

Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine (CID 163785457) is 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)N1CN=C(SCc2ccc(Br)cc2CSC2=NCN(C(F)(F)F)CN2)NC1.
What is the InChIKey of 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is MSDNTZRBOXRCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF6N6S2/c17-12-2-1-10(4-30-13-24-6-28(7-25-13)15(18,19)20)11(3-12)5-31-14-26-8-29(9-27-14)16(21,22)23/h1-3H,4-9H2,(H,24,25)(H,26,27).
What are the key properties of 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine?
6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 551.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-2-[[3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(trifluoromethyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 163785457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).