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

C6H9F3N4S — CID 7174096

IUPAC3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H9F3N4S/c1-2-3-14-5-12-11-4(13(5)10)6(7,8)9/h2-3,10H2,1H3
InChIKeyDHMVOTSGCUIXCU-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.51
Rot. Bonds3

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

3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 7174096) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID7174096
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCCSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C6H9F3N4S/c1-2-3-14-5-12-11-4(13(5)10)6(7,8)9/h2-3,10H2,1H3
InChIKeyDHMVOTSGCUIXCU-UHFFFAOYSA-N
XLogP1.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 7174096) is 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CCCSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is DHMVOTSGCUIXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-2-3-14-5-12-11-4(13(5)10)6(7,8)9/h2-3,10H2,1H3.
What are the key properties of 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 226.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7174096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).