N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

C17H16F3N5S — CID 56722063

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
SMILESCc1nc(C(C)Nc2nncc(-c3cccc(C(F)(F)F)c3)n2)c(C)s1
InChIInChI=1S/C17H16F3N5S/c1-9(15-10(2)26-11(3)23-15)22-16-24-14(8-21-25-16)12-5-4-6-13(7-12)17(18,19)20/h4-9H,1-3H3,(H,22,24,25)
InChIKeyGQXSOJXXYHYLAH-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.80
Rot. Bonds4

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine (PubChem CID 56722063) has the molecular formula C17H16F3N5S and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
PubChem CID56722063
Molecular FormulaC17H16F3N5S
Molecular Weight379.41 g/mol
Exact Mass379.11
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
SMILESCc1nc(C(C)Nc2nncc(-c3cccc(C(F)(F)F)c3)n2)c(C)s1
InChIInChI=1S/C17H16F3N5S/c1-9(15-10(2)26-11(3)23-15)22-16-24-14(8-21-25-16)12-5-4-6-13(7-12)17(18,19)20/h4-9H,1-3H3,(H,22,24,25)
InChIKeyGQXSOJXXYHYLAH-UHFFFAOYSA-N
XLogP4.80
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine (CID 56722063) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine is Cc1nc(C(C)Nc2nncc(-c3cccc(C(F)(F)F)c3)n2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
The InChIKey is GQXSOJXXYHYLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5S/c1-9(15-10(2)26-11(3)23-15)22-16-24-14(8-21-25-16)12-5-4-6-13(7-12)17(18,19)20/h4-9H,1-3H3,(H,22,24,25).
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine has a molecular weight of 379.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 56722063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).