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

C21H23FN4O2S — CID 2214205

IUPACN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESC=CCOc1ccc(CNn2cnnc2SCc2ccccc2F)cc1OCC
InChIInChI=1S/C21H23FN4O2S/c1-3-11-28-19-10-9-16(12-20(19)27-4-2)13-24-26-15-23-25-21(26)29-14-17-7-5-6-8-18(17)22/h3,5-10,12,15,24H,1,4,11,13-14H2,2H3
InChIKeyVNZMIMZWRDMEFJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.42
Rot. Bonds11

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

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2214205) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2214205
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESC=CCOc1ccc(CNn2cnnc2SCc2ccccc2F)cc1OCC
InChIInChI=1S/C21H23FN4O2S/c1-3-11-28-19-10-9-16(12-20(19)27-4-2)13-24-26-15-23-25-21(26)29-14-17-7-5-6-8-18(17)22/h3,5-10,12,15,24H,1,4,11,13-14H2,2H3
InChIKeyVNZMIMZWRDMEFJ-UHFFFAOYSA-N
XLogP4.42
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.42
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 N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2214205) is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is C=CCOc1ccc(CNn2cnnc2SCc2ccccc2F)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is VNZMIMZWRDMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-3-11-28-19-10-9-16(12-20(19)27-4-2)13-24-26-15-23-25-21(26)29-14-17-7-5-6-8-18(17)22/h3,5-10,12,15,24H,1,4,11,13-14H2,2H3.
What are the key properties of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 414.51 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2214205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).