3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine

C20H17FN4S — CID 1017298

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESFc1ccc(CSc2nncn2NCc2cccc3ccccc23)cc1
InChIInChI=1S/C20H17FN4S/c21-18-10-8-15(9-11-18)13-26-20-24-22-14-25(20)23-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,14,23H,12-13H2
InChIKeyGIXMTXIOTDBQRA-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.61
Rot. Bonds6

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

3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (PubChem CID 1017298) has the molecular formula C20H17FN4S and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
PubChem CID1017298
Molecular FormulaC20H17FN4S
Molecular Weight364.45 g/mol
Exact Mass364.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
SMILESFc1ccc(CSc2nncn2NCc2cccc3ccccc23)cc1
InChIInChI=1S/C20H17FN4S/c21-18-10-8-15(9-11-18)13-26-20-24-22-14-25(20)23-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,14,23H,12-13H2
InChIKeyGIXMTXIOTDBQRA-UHFFFAOYSA-N
XLogP4.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 834051
CID 834051
CID 834052
CID 834052
CID 1017372
CID 1017372
CID 834056
CID 834056
CID 1814607
CID 1814607
CID 6012011
CID 6012011
CID 457288
CID 457288
CID 457289
CID 457289
CID 834095
CID 834095
CID 2950685
CID 2950685
CID 3732698
CID 3732698
CID 851520
CID 851520

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine (CID 1017298) is 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is Fc1ccc(CSc2nncn2NCc2cccc3ccccc23)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is GIXMTXIOTDBQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4S/c21-18-10-8-15(9-11-18)13-26-20-24-22-14-25(20)23-12-17-6-3-5-16-4-1-2-7-19(16)17/h1-11,14,23H,12-13H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 364.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-N-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 1017298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).