6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C9H12F3N9S — CID 25462477

IUPAC6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C9H12F3N9S/c1-20(2)7-16-4(15-6(13)17-7)3-22-8-19-18-5(21(8)14)9(10,11)12/h3,14H2,1-2H3,(H2,13,15,16,17)
InChIKeyHVTCHUDJHOMTGU-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.14
Rot. Bonds4

About 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 25462477) has the molecular formula C9H12F3N9S and a molecular weight of 335.32 g/mol. Its IUPAC name is 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID25462477
Molecular FormulaC9H12F3N9S
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N)nc(CSc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C9H12F3N9S/c1-20(2)7-16-4(15-6(13)17-7)3-22-8-19-18-5(21(8)14)9(10,11)12/h3,14H2,1-2H3,(H2,13,15,16,17)
InChIKeyHVTCHUDJHOMTGU-UHFFFAOYSA-N
XLogP0.14
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 25462477) is 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N)nc(CSc2nnc(C(F)(F)F)n2N)n1.
What is the InChIKey of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HVTCHUDJHOMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N9S/c1-20(2)7-16-4(15-6(13)17-7)3-22-8-19-18-5(21(8)14)9(10,11)12/h3,14H2,1-2H3,(H2,13,15,16,17).
What are the key properties of 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 335.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 25462477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).