4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

C14H15F3N4OS — CID 47066365

IUPAC4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESC=CCn1c(N)nnc1SCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N4OS/c1-2-6-21-12(18)19-20-13(21)23-8-10-4-3-5-11(7-10)22-9-14(15,16)17/h2-5,7H,1,6,8-9H2,(H2,18,19)
InChIKeyFQQPCANLPYMTRY-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.28
Rot. Bonds7

About 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 47066365) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID47066365
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESC=CCn1c(N)nnc1SCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C14H15F3N4OS/c1-2-6-21-12(18)19-20-13(21)23-8-10-4-3-5-11(7-10)22-9-14(15,16)17/h2-5,7H,1,6,8-9H2,(H2,18,19)
InChIKeyFQQPCANLPYMTRY-UHFFFAOYSA-N
XLogP3.28
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 47066365) is 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is C=CCn1c(N)nnc1SCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is FQQPCANLPYMTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c1-2-6-21-12(18)19-20-13(21)23-8-10-4-3-5-11(7-10)22-9-14(15,16)17/h2-5,7H,1,6,8-9H2,(H2,18,19).
What are the key properties of 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 344.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 47066365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).