N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H10F3N3S — CID 113353604

IUPACN-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H10F3N3S/c1-7-4-2-3-5-8(7)6-15-10-17-16-9(18-10)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
InChIKeyOHGVSVIPCILTNE-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.48
Rot. Bonds3

About N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 113353604) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID113353604
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC NameN-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccccc1CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H10F3N3S/c1-7-4-2-3-5-8(7)6-15-10-17-16-9(18-10)11(12,13)14/h2-5H,6H2,1H3,(H,15,17)
InChIKeyOHGVSVIPCILTNE-UHFFFAOYSA-N
XLogP3.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64625511
N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75521951
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104599696
4-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine
CID 60723741
5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 64624741
N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450295
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104925136
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106374365
N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75505627
N-[(2-chlorophenyl)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826573
N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449645

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 113353604) is N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1ccccc1CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OHGVSVIPCILTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-7-4-2-3-5-8(7)6-15-10-17-16-9(18-10)11(12,13)14/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 273.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 113353604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).