4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline

C14H15FN4S — CID 28972774

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline
SMILESNc1ccc(Sc2nnc(C3CC3)n2C2CC2)c(F)c1
InChIInChI=1S/C14H15FN4S/c15-11-7-9(16)3-6-12(11)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2
InChIKeyOATSYQSOTKFSMZ-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.36
Rot. Bonds4

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline (PubChem CID 28972774) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline
PubChem CID28972774
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline
SMILESNc1ccc(Sc2nnc(C3CC3)n2C2CC2)c(F)c1
InChIInChI=1S/C14H15FN4S/c15-11-7-9(16)3-6-12(11)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2
InChIKeyOATSYQSOTKFSMZ-UHFFFAOYSA-N
XLogP3.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline (CID 28972774) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline is Nc1ccc(Sc2nnc(C3CC3)n2C2CC2)c(F)c1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline?
The InChIKey is OATSYQSOTKFSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c15-11-7-9(16)3-6-12(11)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2.
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline has a molecular weight of 290.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluoroaniline is sourced from PubChem (CID 28972774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).