3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine

C21H23FN4O2S — CID 2214800

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine
SMILESC=CCOc1ccc(CNn2c(C)nnc2SCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H23FN4O2S/c1-4-11-28-19-10-7-17(12-20(19)27-3)13-23-26-15(2)24-25-21(26)29-14-16-5-8-18(22)9-6-16/h4-10,12,23H,1,11,13-14H2,2-3H3
InChIKeyRWBYRZQFGYNDIS-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.34
Rot. Bonds10

About 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine

3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 2214800) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID2214800
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine
SMILESC=CCOc1ccc(CNn2c(C)nnc2SCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H23FN4O2S/c1-4-11-28-19-10-7-17(12-20(19)27-3)13-23-26-15(2)24-25-21(26)29-14-16-5-8-18(22)9-6-16/h4-10,12,23H,1,11,13-14H2,2-3H3
InChIKeyRWBYRZQFGYNDIS-UHFFFAOYSA-N
XLogP4.34
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine (CID 2214800) is 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine is C=CCOc1ccc(CNn2c(C)nnc2SCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is RWBYRZQFGYNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-4-11-28-19-10-7-17(12-20(19)27-3)13-23-26-15(2)24-25-21(26)29-14-16-5-8-18(22)9-6-16/h4-10,12,23H,1,11,13-14H2,2-3H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine?
3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 414.51 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2214800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).