6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine

C6H5F3N8 — CID 140573828

IUPAC6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C6H5F3N8/c7-6(8,9)3-12-2(16-17-3)1-13-4(10)15-5(11)14-1/h(H,12,16,17)(H4,10,11,13,14,15)
InChIKeyXDBSLRBAYCKAHU-UHFFFAOYSA-N
MW246.16 g/mol
LogP-0.16
Rot. Bonds1

About 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine

6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 140573828) has the molecular formula C6H5F3N8 and a molecular weight of 246.16 g/mol. Its IUPAC name is 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID140573828
Molecular FormulaC6H5F3N8
Molecular Weight246.16 g/mol
Exact Mass246.06
IUPAC Name6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C6H5F3N8/c7-6(8,9)3-12-2(16-17-3)1-13-4(10)15-5(11)14-1/h(H,12,16,17)(H4,10,11,13,14,15)
InChIKeyXDBSLRBAYCKAHU-UHFFFAOYSA-N
XLogP-0.16
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine (CID 140573828) is 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2n[nH]c(C(F)(F)F)n2)n1.
What is the InChIKey of 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XDBSLRBAYCKAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N8/c7-6(8,9)3-12-2(16-17-3)1-13-4(10)15-5(11)14-1/h(H,12,16,17)(H4,10,11,13,14,15).
What are the key properties of 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine?
6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 246.16 g/mol, XLogP of -0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 140573828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).