3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

C22H21FN4OS — CID 7240664

IUPAC3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCCCOc1ccc(F)cc1
InChIInChI=1S/C22H21FN4OS/c23-18-9-11-19(12-10-18)28-13-4-14-29-22-26-25-21(27(22)24)15-17-7-3-6-16-5-1-2-8-20(16)17/h1-3,5-12H,4,13-15,24H2
InChIKeyCFOSUFHIWRZCBY-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.44
Rot. Bonds8

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

3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 7240664) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID7240664
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCCCOc1ccc(F)cc1
InChIInChI=1S/C22H21FN4OS/c23-18-9-11-19(12-10-18)28-13-4-14-29-22-26-25-21(27(22)24)15-17-7-3-6-16-5-1-2-8-20(16)17/h1-3,5-12H,4,13-15,24H2
InChIKeyCFOSUFHIWRZCBY-UHFFFAOYSA-N
XLogP4.44
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.44
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-[(4-fluorophenyl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240691
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169909
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169891
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (CID 7240664) is 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is Nn1c(Cc2cccc3ccccc23)nnc1SCCCOc1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is CFOSUFHIWRZCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c23-18-9-11-19(12-10-18)28-13-4-14-29-22-26-25-21(27(22)24)15-17-7-3-6-16-5-1-2-8-20(16)17/h1-3,5-12H,4,13-15,24H2.
What are the key properties of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 408.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7240664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).