3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C10H13F3N6OS — CID 33257500

IUPAC3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)Cc1noc(CSc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C10H13F3N6OS/c1-5(2)3-6-15-7(20-18-6)4-21-9-17-16-8(19(9)14)10(11,12)13/h5H,3-4,14H2,1-2H3
InChIKeyNHMZRTYQKYKPQV-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.88
Rot. Bonds5

About 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 33257500) has the molecular formula C10H13F3N6OS and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID33257500
Molecular FormulaC10H13F3N6OS
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)Cc1noc(CSc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C10H13F3N6OS/c1-5(2)3-6-15-7(20-18-6)4-21-9-17-16-8(19(9)14)10(11,12)13/h5H,3-4,14H2,1-2H3
InChIKeyNHMZRTYQKYKPQV-UHFFFAOYSA-N
XLogP1.88
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 33257500) is 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CC(C)Cc1noc(CSc2nnc(C(F)(F)F)n2N)n1.
What is the InChIKey of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is NHMZRTYQKYKPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6OS/c1-5(2)3-6-15-7(20-18-6)4-21-9-17-16-8(19(9)14)10(11,12)13/h5H,3-4,14H2,1-2H3.
What are the key properties of 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 322.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 33257500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).