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

C16H18F6N6S2 — CID 163711757

IUPAC3-(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
SMILESFC(F)(F)N1CN=C(SCc2ccccc2CSC2=NCN(C(F)(F)F)CN2)NC1
InChIInChI=1S/C16H18F6N6S2/c17-15(18,19)27-7-23-13(24-8-27)29-5-11-3-1-2-4-12(11)6-30-14-25-9-28(10-26-14)16(20,21)22/h1-4H,5-10H2,(H,23,24)(H,25,26)
InChIKeyKJWDZQWEFQKVJU-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 163711757) has the molecular formula C16H18F6N6S2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID163711757
Molecular FormulaC16H18F6N6S2
Molecular Weight472.48 g/mol
Exact Mass472.09
IUPAC Name3-(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
SMILESFC(F)(F)N1CN=C(SCc2ccccc2CSC2=NCN(C(F)(F)F)CN2)NC1
InChIInChI=1S/C16H18F6N6S2/c17-15(18,19)27-7-23-13(24-8-27)29-5-11-3-1-2-4-12(11)6-30-14-25-9-28(10-26-14)16(20,21)22/h1-4H,5-10H2,(H,23,24)(H,25,26)
InChIKeyKJWDZQWEFQKVJU-UHFFFAOYSA-N
XLogP3.55
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)N1CN=C(SCc2ccccc2CSC2=NCN(C(F)(F)F)CN2)NC1.
What is the InChIKey of 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?
The InChIKey is KJWDZQWEFQKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N6S2/c17-15(18,19)27-7-23-13(24-8-27)29-5-11-3-1-2-4-12(11)6-30-14-25-9-28(10-26-14)16(20,21)22/h1-4H,5-10H2,(H,23,24)(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 472.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163711757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).