3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C7H11F3N4S — CID 7174095

IUPAC3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C7H11F3N4S/c1-2-3-4-15-6-13-12-5(14(6)11)7(8,9)10/h2-4,11H2,1H3
InChIKeyKDJVEEQETRWSOS-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.90
Rot. Bonds4

About 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 7174095) has the molecular formula C7H11F3N4S and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID7174095
Molecular FormulaC7H11F3N4S
Molecular Weight240.25 g/mol
Exact Mass240.07
IUPAC Name3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C7H11F3N4S/c1-2-3-4-15-6-13-12-5(14(6)11)7(8,9)10/h2-4,11H2,1H3
InChIKeyKDJVEEQETRWSOS-UHFFFAOYSA-N
XLogP1.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-isopropyl-5-(propylthio)-4H-1,2,4-triazol-4-amine
CID 1590981
5-(Ethylthio)-3-(Trifluoromethyl)-1H-1,2,4-Triazole
CID 2743588
3-(butylthio)-5-propyl-4H-1,2,4-triazol-4-amine
CID 1569642
3-[3-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 7564418
3-Methyl-5-(methylthio)-4h-1,2,4-triazol-4-amine
CID 4210849
3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 17024867
3-ethyl-5-(ethylthio)-4H-1,2,4-triazol-4-amine
CID 7174100
3,3'-[1,4-butanediylbis(thio)]bis[5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine]
CID 1647587
4-Methyl-3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 17868353
3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443783
3-(Propylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53443784
3-(2,2-dimethylpropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 53637789

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 7174095) is 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CCCCSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is KDJVEEQETRWSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4S/c1-2-3-4-15-6-13-12-5(14(6)11)7(8,9)10/h2-4,11H2,1H3.
What are the key properties of 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 240.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7174095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).