N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H17F3N4S — CID 107305525

IUPACN-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CC1CCCN1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H17F3N4S/c1-7(2)18(6-8-4-3-5-15-8)10-16-9(17-19-10)11(12,13)14/h7-8,15H,3-6H2,1-2H3
InChIKeyQYIXGZVXBZWDOP-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.52
Rot. Bonds4

About N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305525) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305525
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC NameN-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CC1CCCN1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H17F3N4S/c1-7(2)18(6-8-4-3-5-15-8)10-16-9(17-19-10)11(12,13)14/h7-8,15H,3-6H2,1-2H3
InChIKeyQYIXGZVXBZWDOP-UHFFFAOYSA-N
XLogP2.52
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305525) is N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)N(CC1CCCN1)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is QYIXGZVXBZWDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-7(2)18(6-8-4-3-5-15-8)10-16-9(17-19-10)11(12,13)14/h7-8,15H,3-6H2,1-2H3.
What are the key properties of N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 294.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).