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

C12H19F3N4S — CID 107305531

IUPACN-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCN(CC1CCCN1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H19F3N4S/c1-2-3-7-19(8-9-5-4-6-16-9)11-17-10(18-20-11)12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyITJRMGYSSKMKSI-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.92
Rot. Bonds6

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

N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305531) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305531
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC NameN-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCCCN(CC1CCCN1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C12H19F3N4S/c1-2-3-7-19(8-9-5-4-6-16-9)11-17-10(18-20-11)12(13,14)15/h9,16H,2-8H2,1H3
InChIKeyITJRMGYSSKMKSI-UHFFFAOYSA-N
XLogP2.92
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305531) is N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCCCN(CC1CCCN1)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ITJRMGYSSKMKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-2-3-7-19(8-9-5-4-6-16-9)11-17-10(18-20-11)12(13,14)15/h9,16H,2-8H2,1H3.
What are the key properties of N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 308.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).