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

C11H14F3N5S — CID 75505625

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCn1nc(C)c(CNc2nnc(C(F)(F)F)s2)c1C
InChIInChI=1S/C11H14F3N5S/c1-4-19-7(3)8(6(2)18-19)5-15-10-17-16-9(20-10)11(12,13)14/h4-5H2,1-3H3,(H,15,17)
InChIKeyJRCQVXIQHNPEPL-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.00
Rot. Bonds4

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

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 75505625) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID75505625
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCn1nc(C)c(CNc2nnc(C(F)(F)F)s2)c1C
InChIInChI=1S/C11H14F3N5S/c1-4-19-7(3)8(6(2)18-19)5-15-10-17-16-9(20-10)11(12,13)14/h4-5H2,1-3H3,(H,15,17)
InChIKeyJRCQVXIQHNPEPL-UHFFFAOYSA-N
XLogP3.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 843702
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 5147753
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine
CID 1767587
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4765629
1-[(3,5-Dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 30920701
5-isopropyl-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 131952821
5-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 132969405
N-cyclopropyl-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 4862590
5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 75505617
1-[(3,5-Diethyl-1-methylpyrazol-4-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 84589810
N-[(1,5-Dimethylpyrazol-4-YL)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 86790613
5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 86791045

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 75505625) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCn1nc(C)c(CNc2nnc(C(F)(F)F)s2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JRCQVXIQHNPEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c1-4-19-7(3)8(6(2)18-19)5-15-10-17-16-9(20-10)11(12,13)14/h4-5H2,1-3H3,(H,15,17).
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 305.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 75505625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).