N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C12H9F3N6S — CID 91661233

IUPACN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cccc(-c3ncn[nH]3)c2)s1
InChIInChI=1S/C12H9F3N6S/c13-12(14,15)10-20-21-11(22-10)16-5-7-2-1-3-8(4-7)9-17-6-18-19-9/h1-4,6H,5H2,(H,16,21)(H,17,18,19)
InChIKeyCWICMZGBKRZYOF-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.95
Rot. Bonds4

About N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 91661233) has the molecular formula C12H9F3N6S and a molecular weight of 326.31 g/mol. Its IUPAC name is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID91661233
Molecular FormulaC12H9F3N6S
Molecular Weight326.31 g/mol
Exact Mass326.06
IUPAC NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cccc(-c3ncn[nH]3)c2)s1
InChIInChI=1S/C12H9F3N6S/c13-12(14,15)10-20-21-11(22-10)16-5-7-2-1-3-8(4-7)9-17-6-18-19-9/h1-4,6H,5H2,(H,16,21)(H,17,18,19)
InChIKeyCWICMZGBKRZYOF-UHFFFAOYSA-N
XLogP2.95
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 91661233) is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCc2cccc(-c3ncn[nH]3)c2)s1.
What is the InChIKey of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CWICMZGBKRZYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6S/c13-12(14,15)10-20-21-11(22-10)16-5-7-2-1-3-8(4-7)9-17-6-18-19-9/h1-4,6H,5H2,(H,16,21)(H,17,18,19).
What are the key properties of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 326.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 91661233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).