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

C9H10F3N5S — CID 80608994

IUPACN-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(Cn2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C9H10F3N5S/c1-2-13-8-16-15-7(18-8)5-17-4-6(3-14-17)9(10,11)12/h3-4H,2,5H2,1H3,(H,13,16)
InChIKeyYJBPZHUITAXWIZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.23
Rot. Bonds4

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

N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608994) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608994
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC NameN-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(Cn2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C9H10F3N5S/c1-2-13-8-16-15-7(18-8)5-17-4-6(3-14-17)9(10,11)12/h3-4H,2,5H2,1H3,(H,13,16)
InChIKeyYJBPZHUITAXWIZ-UHFFFAOYSA-N
XLogP2.23
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 80608994) is N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(Cn2cc(C(F)(F)F)cn2)s1.
What is the InChIKey of N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YJBPZHUITAXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-2-13-8-16-15-7(18-8)5-17-4-6(3-14-17)9(10,11)12/h3-4H,2,5H2,1H3,(H,13,16).
What are the key properties of N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 277.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).