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

C19H21FN4O2S — CID 979438

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CNn2c(C)nnc2SCc2ccccc2F)cc1OC
InChIInChI=1S/C19H21FN4O2S/c1-13-22-23-19(27-12-15-6-4-5-7-16(15)20)24(13)21-11-14-8-9-17(25-2)18(10-14)26-3/h4-10,21H,11-12H2,1-3H3
InChIKeyKKFCHVZLJISHMV-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.78
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 979438) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID979438
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1ccc(CNn2c(C)nnc2SCc2ccccc2F)cc1OC
InChIInChI=1S/C19H21FN4O2S/c1-13-22-23-19(27-12-15-6-4-5-7-16(15)20)24(13)21-11-14-8-9-17(25-2)18(10-14)26-3/h4-10,21H,11-12H2,1-3H3
InChIKeyKKFCHVZLJISHMV-UHFFFAOYSA-N
XLogP3.78
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-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-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 979438) is N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is COc1ccc(CNn2c(C)nnc2SCc2ccccc2F)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is KKFCHVZLJISHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-13-22-23-19(27-12-15-6-4-5-7-16(15)20)24(13)21-11-14-8-9-17(25-2)18(10-14)26-3/h4-10,21H,11-12H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 388.47 g/mol, XLogP of 3.78, 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-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 979438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).