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

C8H9F3N6S — CID 114170894

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCn1cnnc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N6S/c1-2-17-4-13-15-5(17)3-12-7-14-6(16-18-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14,16)
InChIKeyZCBRTQZAFGENNO-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.78
Rot. Bonds4

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114170894) has the molecular formula C8H9F3N6S and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID114170894
Molecular FormulaC8H9F3N6S
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCn1cnnc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N6S/c1-2-17-4-13-15-5(17)3-12-7-14-6(16-18-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14,16)
InChIKeyZCBRTQZAFGENNO-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 114170894) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCn1cnnc1CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ZCBRTQZAFGENNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6S/c1-2-17-4-13-15-5(17)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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 278.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114170894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).