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

C7H6F3N5S — CID 80608995

IUPAC5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(Cn2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C7H6F3N5S/c8-7(9,10)4-1-12-15(2-4)3-5-13-14-6(11)16-5/h1-2H,3H2,(H2,11,14)
InChIKeyWRKVRLRNNAAMJP-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.38
Rot. Bonds2

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

5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608995) has the molecular formula C7H6F3N5S and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608995
Molecular FormulaC7H6F3N5S
Molecular Weight249.22 g/mol
Exact Mass249.03
IUPAC Name5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(Cn2cc(C(F)(F)F)cn2)s1
InChIInChI=1S/C7H6F3N5S/c8-7(9,10)4-1-12-15(2-4)3-5-13-14-6(11)16-5/h1-2H,3H2,(H2,11,14)
InChIKeyWRKVRLRNNAAMJP-UHFFFAOYSA-N
XLogP1.38
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine (CID 80608995) is 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(Cn2cc(C(F)(F)F)cn2)s1.
What is the InChIKey of 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is WRKVRLRNNAAMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5S/c8-7(9,10)4-1-12-15(2-4)3-5-13-14-6(11)16-5/h1-2H,3H2,(H2,11,14).
What are the key properties of 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine?
5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 249.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).