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

C11H16F3N3S — CID 107305015

IUPACN-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC1CCCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H16F3N3S/c1-7-5-3-2-4-6-8(7)15-10-16-9(17-18-10)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,16,17)
InChIKeyCDWOWTILRQPEPX-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.94
Rot. Bonds2

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

N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305015) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305015
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC NameN-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC1CCCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H16F3N3S/c1-7-5-3-2-4-6-8(7)15-10-16-9(17-18-10)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,16,17)
InChIKeyCDWOWTILRQPEPX-UHFFFAOYSA-N
XLogP3.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305015) is N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC1CCCCCC1Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CDWOWTILRQPEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-7-5-3-2-4-6-8(7)15-10-16-9(17-18-10)11(12,13)14/h7-8H,2-6H2,1H3,(H,15,16,17).
What are the key properties of N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 279.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcycloheptyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).