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

C18H19FN4OS — CID 1017366

IUPACN-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4OS/c1-2-24-17-9-5-14(6-10-17)11-21-23-13-20-22-18(23)25-12-15-3-7-16(19)8-4-15/h3-10,13,21H,2,11-12H2,1H3
InChIKeyRVDKEDANMGPEAA-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.85
Rot. Bonds8

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

N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 1017366) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID1017366
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H19FN4OS/c1-2-24-17-9-5-14(6-10-17)11-21-23-13-20-22-18(23)25-12-15-3-7-16(19)8-4-15/h3-10,13,21H,2,11-12H2,1H3
InChIKeyRVDKEDANMGPEAA-UHFFFAOYSA-N
XLogP3.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 1017366) is N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCOc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RVDKEDANMGPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-2-24-17-9-5-14(6-10-17)11-21-23-13-20-22-18(23)25-12-15-3-7-16(19)8-4-15/h3-10,13,21H,2,11-12H2,1H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 358.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 1017366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).