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

C17H17FN4O2S — CID 69421499

IUPACN-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccc(F)cc3)n[nH]2)c(OC)c1
InChIInChI=1S/C17H17FN4O2S/c1-23-13-7-8-14(15(9-13)24-2)19-16-20-17(22-21-16)25-10-11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyCWWQVJYPJGUIIE-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.00
Rot. Bonds7

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

N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 69421499) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID69421499
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC NameN-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3ccc(F)cc3)n[nH]2)c(OC)c1
InChIInChI=1S/C17H17FN4O2S/c1-23-13-7-8-14(15(9-13)24-2)19-16-20-17(22-21-16)25-10-11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyCWWQVJYPJGUIIE-UHFFFAOYSA-N
XLogP4.00
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 69421499) is N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3ccc(F)cc3)n[nH]2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is CWWQVJYPJGUIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-23-13-7-8-14(15(9-13)24-2)19-16-20-17(22-21-16)25-10-11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 360.41 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69421499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).