N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C17H17FN4S — CID 69423312

IUPACN-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCCc1ccccc1Nc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H17FN4S/c1-2-13-5-3-4-6-15(13)19-16-20-17(22-21-16)23-11-12-7-9-14(18)10-8-12/h3-10H,2,11H2,1H3,(H2,19,20,21,22)
InChIKeyFEKPHPGOKGXZOL-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.54
Rot. Bonds6

About N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 69423312) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID69423312
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC NameN-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCCc1ccccc1Nc1nc(SCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H17FN4S/c1-2-13-5-3-4-6-15(13)19-16-20-17(22-21-16)23-11-12-7-9-14(18)10-8-12/h3-10H,2,11H2,1H3,(H2,19,20,21,22)
InChIKeyFEKPHPGOKGXZOL-UHFFFAOYSA-N
XLogP4.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 69423312) is N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is CCc1ccccc1Nc1nc(SCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FEKPHPGOKGXZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c1-2-13-5-3-4-6-15(13)19-16-20-17(22-21-16)23-11-12-7-9-14(18)10-8-12/h3-10H,2,11H2,1H3,(H2,19,20,21,22).
What are the key properties of N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 328.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69423312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).