N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H14F3N3S — CID 114448596

IUPACN-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(C)C(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-4-5(2)6(3)13-8-15-14-7(16-8)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyQYVJJODJCFBDJH-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.40
Rot. Bonds4

About N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448596) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448596
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC NameN-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(C)C(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-4-5(2)6(3)13-8-15-14-7(16-8)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)
InChIKeyQYVJJODJCFBDJH-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448596) is N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCC(C)C(C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QYVJJODJCFBDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-4-5(2)6(3)13-8-15-14-7(16-8)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15).
What are the key properties of N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 253.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).