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

C8H9F3N6S — CID 107304950

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCn1cnnc1CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N6S/c1-17-4-13-15-5(17)2-3-12-7-14-6(16-18-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14,16)
InChIKeyLUBDPVYWYUJEGX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.34
Rot. Bonds4

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

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304950) has the molecular formula C8H9F3N6S and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304950
Molecular FormulaC8H9F3N6S
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCn1cnnc1CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N6S/c1-17-4-13-15-5(17)2-3-12-7-14-6(16-18-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14,16)
InChIKeyLUBDPVYWYUJEGX-UHFFFAOYSA-N
XLogP1.34
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304950) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is Cn1cnnc1CCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is LUBDPVYWYUJEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6S/c1-17-4-13-15-5(17)2-3-12-7-14-6(16-18-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14,16).
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 278.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).