2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C12H11ClF3N3OS — CID 79791115

IUPAC2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(CSc2ccccc2Cl)no1)C(F)(F)F
InChIInChI=1S/C12H11ClF3N3OS/c1-11(17,12(14,15)16)10-18-9(19-20-10)6-21-8-5-3-2-4-7(8)13/h2-5H,6,17H2,1H3
InChIKeyKTPNJIDCLNAVSY-UHFFFAOYSA-N
MW337.75 g/mol
LogP3.75
Rot. Bonds4

About 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79791115) has the molecular formula C12H11ClF3N3OS and a molecular weight of 337.75 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79791115
Molecular FormulaC12H11ClF3N3OS
Molecular Weight337.75 g/mol
Exact Mass337.03
IUPAC Name2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(CSc2ccccc2Cl)no1)C(F)(F)F
InChIInChI=1S/C12H11ClF3N3OS/c1-11(17,12(14,15)16)10-18-9(19-20-10)6-21-8-5-3-2-4-7(8)13/h2-5H,6,17H2,1H3
InChIKeyKTPNJIDCLNAVSY-UHFFFAOYSA-N
XLogP3.75
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79791115) is 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CC(N)(c1nc(CSc2ccccc2Cl)no1)C(F)(F)F.
What is the InChIKey of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is KTPNJIDCLNAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3OS/c1-11(17,12(14,15)16)10-18-9(19-20-10)6-21-8-5-3-2-4-7(8)13/h2-5H,6,17H2,1H3.
What are the key properties of 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 337.75 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79791115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).