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

C18H19FN4O2S — CID 1017297

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H19FN4O2S/c1-24-16-8-5-14(9-17(16)25-2)10-21-23-12-20-22-18(23)26-11-13-3-6-15(19)7-4-13/h3-9,12,21H,10-11H2,1-2H3
InChIKeyCEGPHADFEJGXLC-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.47
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 1017297) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID1017297
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C18H19FN4O2S/c1-24-16-8-5-14(9-17(16)25-2)10-21-23-12-20-22-18(23)26-11-13-3-6-15(19)7-4-13/h3-9,12,21H,10-11H2,1-2H3
InChIKeyCEGPHADFEJGXLC-UHFFFAOYSA-N
XLogP3.47
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 1017297) is N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(CNn2cnnc2SCc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is CEGPHADFEJGXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-24-16-8-5-14(9-17(16)25-2)10-21-23-12-20-22-18(23)26-11-13-3-6-15(19)7-4-13/h3-9,12,21H,10-11H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 374.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 1017297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).