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

C9H10F3N5S2 — CID 86207787

IUPAC5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCn1ncc(C(F)(F)F)c1CSc1nnc(N)s1
InChIInChI=1S/C9H10F3N5S2/c1-2-17-6(5(3-14-17)9(10,11)12)4-18-8-16-15-7(13)19-8/h3H,2,4H2,1H3,(H2,13,15)
InChIKeyWPNDROBYIGJEGV-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.65
Rot. Bonds4

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

5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 86207787) has the molecular formula C9H10F3N5S2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID86207787
Molecular FormulaC9H10F3N5S2
Molecular Weight309.34 g/mol
Exact Mass309.03
IUPAC Name5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCn1ncc(C(F)(F)F)c1CSc1nnc(N)s1
InChIInChI=1S/C9H10F3N5S2/c1-2-17-6(5(3-14-17)9(10,11)12)4-18-8-16-15-7(13)19-8/h3H,2,4H2,1H3,(H2,13,15)
InChIKeyWPNDROBYIGJEGV-UHFFFAOYSA-N
XLogP2.65
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 86207787) is 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCn1ncc(C(F)(F)F)c1CSc1nnc(N)s1.
What is the InChIKey of 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WPNDROBYIGJEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S2/c1-2-17-6(5(3-14-17)9(10,11)12)4-18-8-16-15-7(13)19-8/h3H,2,4H2,1H3,(H2,13,15).
What are the key properties of 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 309.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 86207787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).