2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride

C10H9ClF3N5S — CID 45263003

IUPAC2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1nnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N5S.ClH/c11-10(12,13)6-3-1-2-5(4-6)7-17-18-9(19-7)16-8(14)15;/h1-4H,(H4,14,15,16,18);1H
InChIKeyWBXKBMOKGGGLDW-UHFFFAOYSA-N
MW323.73 g/mol
LogP2.55
Rot. Bonds2

About 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride

2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (PubChem CID 45263003) has the molecular formula C10H9ClF3N5S and a molecular weight of 323.73 g/mol. Its IUPAC name is 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
PubChem CID45263003
Molecular FormulaC10H9ClF3N5S
Molecular Weight323.73 g/mol
Exact Mass323.02
IUPAC Name2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1nnc(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C10H8F3N5S.ClH/c11-10(12,13)6-3-1-2-5(4-6)7-17-18-9(19-7)16-8(14)15;/h1-4H,(H4,14,15,16,18);1H
InChIKeyWBXKBMOKGGGLDW-UHFFFAOYSA-N
XLogP2.55
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (CID 45263003) is 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is Cl.NC(N)=Nc1nnc(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The InChIKey is WBXKBMOKGGGLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5S.ClH/c11-10(12,13)6-3-1-2-5(4-6)7-17-18-9(19-7)16-8(14)15;/h1-4H,(H4,14,15,16,18);1H.
What are the key properties of 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride has a molecular weight of 323.73 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45263003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).