4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine

C10H11ClF3N7 — CID 62864486

IUPAC4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
SMILESCC(C)N(CC(F)(F)F)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C10H11ClF3N7/c1-6(2)20(3-10(12,13)14)8-17-7(11)18-9(19-8)21-5-15-4-16-21/h4-6H,3H2,1-2H3
InChIKeyKQXGVTJBWDEOND-UHFFFAOYSA-N
MW321.69 g/mol
LogP1.88
Rot. Bonds4

About 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine

4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine (PubChem CID 62864486) has the molecular formula C10H11ClF3N7 and a molecular weight of 321.69 g/mol. Its IUPAC name is 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
PubChem CID62864486
Molecular FormulaC10H11ClF3N7
Molecular Weight321.69 g/mol
Exact Mass321.07
IUPAC Name4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine
SMILESCC(C)N(CC(F)(F)F)c1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C10H11ClF3N7/c1-6(2)20(3-10(12,13)14)8-17-7(11)18-9(19-8)21-5-15-4-16-21/h4-6H,3H2,1-2H3
InChIKeyKQXGVTJBWDEOND-UHFFFAOYSA-N
XLogP1.88
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine (CID 62864486) is 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine is CC(C)N(CC(F)(F)F)c1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine?
The InChIKey is KQXGVTJBWDEOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N7/c1-6(2)20(3-10(12,13)14)8-17-7(11)18-9(19-8)21-5-15-4-16-21/h4-6H,3H2,1-2H3.
What are the key properties of 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine?
4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine has a molecular weight of 321.69 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propan-2-yl-6-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62864486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).