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

C8H9F3N6S — CID 114449705

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCc2ncn[nH]2)s1
InChIInChI=1S/C8H9F3N6S/c9-8(10,11)6-16-17-7(18-6)12-3-1-2-5-13-4-14-15-5/h4H,1-3H2,(H,12,17)(H,13,14,15)
InChIKeyFMDJRNJYABQNMO-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.72
Rot. Bonds5

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

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449705) has the molecular formula C8H9F3N6S and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449705
Molecular FormulaC8H9F3N6S
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCc2ncn[nH]2)s1
InChIInChI=1S/C8H9F3N6S/c9-8(10,11)6-16-17-7(18-6)12-3-1-2-5-13-4-14-15-5/h4H,1-3H2,(H,12,17)(H,13,14,15)
InChIKeyFMDJRNJYABQNMO-UHFFFAOYSA-N
XLogP1.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449705) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCCCc2ncn[nH]2)s1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FMDJRNJYABQNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6S/c9-8(10,11)6-16-17-7(18-6)12-3-1-2-5-13-4-14-15-5/h4H,1-3H2,(H,12,17)(H,13,14,15).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 278.26 g/mol, XLogP of 1.72, 5 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)propyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).