N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H9F3N6S — CID 114448283

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)c1nncn1C
InChIInChI=1S/C8H9F3N6S/c1-4(5-14-12-3-17(5)2)13-7-16-15-6(18-7)8(9,10)11/h3-4H,1-2H3,(H,13,16)
InChIKeyMYEDAUBWLJPNCG-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.86
Rot. Bonds3

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448283) has the molecular formula C8H9F3N6S and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448283
Molecular FormulaC8H9F3N6S
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nnc(C(F)(F)F)s1)c1nncn1C
InChIInChI=1S/C8H9F3N6S/c1-4(5-14-12-3-17(5)2)13-7-16-15-6(18-7)8(9,10)11/h3-4H,1-2H3,(H,13,16)
InChIKeyMYEDAUBWLJPNCG-UHFFFAOYSA-N
XLogP1.86
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104925136
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113586320
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113626147
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 113943948
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114168092
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449646
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449692
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449705
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615516
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 133491972
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 133501683
N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 154804940

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448283) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(Nc1nnc(C(F)(F)F)s1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MYEDAUBWLJPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6S/c1-4(5-14-12-3-17(5)2)13-7-16-15-6(18-7)8(9,10)11/h3-4H,1-2H3,(H,13,16).
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 278.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).