N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C6H5F3N6S — CID 114449645

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2ncn[nH]2)s1
InChIInChI=1S/C6H5F3N6S/c7-6(8,9)4-14-15-5(16-4)10-1-3-11-2-12-13-3/h2H,1H2,(H,10,15)(H,11,12,13)
InChIKeyNATDVPWJASUDDY-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.29
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449645) has the molecular formula C6H5F3N6S and a molecular weight of 250.21 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449645
Molecular FormulaC6H5F3N6S
Molecular Weight250.21 g/mol
Exact Mass250.02
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2ncn[nH]2)s1
InChIInChI=1S/C6H5F3N6S/c7-6(8,9)4-14-15-5(16-4)10-1-3-11-2-12-13-3/h2H,1H2,(H,10,15)(H,11,12,13)
InChIKeyNATDVPWJASUDDY-UHFFFAOYSA-N
XLogP1.29
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 154771700
N-[(4-bromothiophen-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 115912801
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104925136
N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113353604
N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450295
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
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106193155
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106374365
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448606
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448040
N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75505627

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449645) is N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCc2ncn[nH]2)s1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NATDVPWJASUDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N6S/c7-6(8,9)4-14-15-5(16-4)10-1-3-11-2-12-13-3/h2H,1H2,(H,10,15)(H,11,12,13).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 250.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).