3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

C21H19FN4S2 — CID 7169909

IUPAC3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCCSc1ccccc1F
InChIInChI=1S/C21H19FN4S2/c22-18-10-3-4-11-19(18)27-12-13-28-21-25-24-20(26(21)23)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14,23H2
InChIKeyBGEJUOIFNRWTFD-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.76
Rot. Bonds7

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

3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 7169909) has the molecular formula C21H19FN4S2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID7169909
Molecular FormulaC21H19FN4S2
Molecular Weight410.54 g/mol
Exact Mass410.10
IUPAC Name3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESNn1c(Cc2cccc3ccccc23)nnc1SCCSc1ccccc1F
InChIInChI=1S/C21H19FN4S2/c22-18-10-3-4-11-19(18)27-12-13-28-21-25-24-20(26(21)23)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14,23H2
InChIKeyBGEJUOIFNRWTFD-UHFFFAOYSA-N
XLogP4.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.76
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-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240664
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169891
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 4822072
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 2524080
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459890
3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 3490575
5-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 28914924
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459885
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3632392

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (CID 7169909) is 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is Nn1c(Cc2cccc3ccccc23)nnc1SCCSc1ccccc1F.
What is the InChIKey of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is BGEJUOIFNRWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4S2/c22-18-10-3-4-11-19(18)27-12-13-28-21-25-24-20(26(21)23)14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14,23H2.
What are the key properties of 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 410.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7169909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).