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

C25H25FN4O2S — CID 1017300

IUPACN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1
InChIInChI=1S/C25H25FN4O2S/c1-2-31-23-10-6-9-21(24(23)32-16-19-7-4-3-5-8-19)15-28-30-18-27-29-25(30)33-17-20-11-13-22(26)14-12-20/h3-14,18,28H,2,15-17H2,1H3
InChIKeySZGRJUIBLIVETI-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.43
Rot. Bonds11

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

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 1017300) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID1017300
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1
InChIInChI=1S/C25H25FN4O2S/c1-2-31-23-10-6-9-21(24(23)32-16-19-7-4-3-5-8-19)15-28-30-18-27-29-25(30)33-17-20-11-13-22(26)14-12-20/h3-14,18,28H,2,15-17H2,1H3
InChIKeySZGRJUIBLIVETI-UHFFFAOYSA-N
XLogP5.43
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 1017300) is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCOc1cccc(CNn2cnnc2SCc2ccc(F)cc2)c1OCc1ccccc1.
What is the InChIKey of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is SZGRJUIBLIVETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-2-31-23-10-6-9-21(24(23)32-16-19-7-4-3-5-8-19)15-28-30-18-27-29-25(30)33-17-20-11-13-22(26)14-12-20/h3-14,18,28H,2,15-17H2,1H3.
What are the key properties of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 464.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 1017300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).