N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C11H12F3N3OS — CID 107304859

IUPACN-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(CCc1ccco1)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H12F3N3OS/c1-7(4-5-8-3-2-6-18-8)15-10-16-9(17-19-10)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)
InChIKeyPJSCWOJMVFTYML-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.58
Rot. Bonds5

About N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304859) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304859
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(CCc1ccco1)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H12F3N3OS/c1-7(4-5-8-3-2-6-18-8)15-10-16-9(17-19-10)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)
InChIKeyPJSCWOJMVFTYML-UHFFFAOYSA-N
XLogP3.58
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304859) is N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(CCc1ccco1)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PJSCWOJMVFTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-7(4-5-8-3-2-6-18-8)15-10-16-9(17-19-10)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 291.30 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)butan-2-yl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).