3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine

C15H21FN4OS — CID 78762464

IUPAC3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCCCOc2ccc(F)cc2)n1N
InChIInChI=1S/C15H21FN4OS/c1-15(2,3)13-18-19-14(20(13)17)22-10-4-9-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10,17H2,1-3H3
InChIKeyRDFNFJUVYZGARR-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.99
Rot. Bonds6

About 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine

3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 78762464) has the molecular formula C15H21FN4OS and a molecular weight of 324.43 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID78762464
Molecular FormulaC15H21FN4OS
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC Name3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(SCCCOc2ccc(F)cc2)n1N
InChIInChI=1S/C15H21FN4OS/c1-15(2,3)13-18-19-14(20(13)17)22-10-4-9-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10,17H2,1-3H3
InChIKeyRDFNFJUVYZGARR-UHFFFAOYSA-N
XLogP2.99
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240664
3-tert-butyl-5-[2-(2-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 35949895
5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158236
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922475
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine (CID 78762464) is 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(SCCCOc2ccc(F)cc2)n1N.
What is the InChIKey of 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RDFNFJUVYZGARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4OS/c1-15(2,3)13-18-19-14(20(13)17)22-10-4-9-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10,17H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine?
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 324.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 78762464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).