3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine

C18H19FN4O3S — CID 3797824

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1cc(-c2nnc(SCc3cccc(F)c3)n2N)cc(OC)c1OC
InChIInChI=1S/C18H19FN4O3S/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-22-18(23(17)20)27-10-11-5-4-6-13(19)7-11/h4-9H,10,20H2,1-3H3
InChIKeyMCBISCHWRKAALU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.12
Rot. Bonds7

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

3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 3797824) has the molecular formula C18H19FN4O3S and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID3797824
Molecular FormulaC18H19FN4O3S
Molecular Weight390.44 g/mol
Exact Mass390.12
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1cc(-c2nnc(SCc3cccc(F)c3)n2N)cc(OC)c1OC
InChIInChI=1S/C18H19FN4O3S/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-22-18(23(17)20)27-10-11-5-4-6-13(19)7-11/h4-9H,10,20H2,1-3H3
InChIKeyMCBISCHWRKAALU-UHFFFAOYSA-N
XLogP3.12
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine (CID 3797824) is 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine is COc1cc(-c2nnc(SCc3cccc(F)c3)n2N)cc(OC)c1OC.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is MCBISCHWRKAALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3S/c1-24-14-8-12(9-15(25-2)16(14)26-3)17-21-22-18(23(17)20)27-10-11-5-4-6-13(19)7-11/h4-9H,10,20H2,1-3H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine?
3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 390.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 3797824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).