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

C17H15FN4O2S — CID 1017296

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccc(CSc2nncn2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15FN4O2S/c18-14-4-1-12(2-5-14)9-25-17-21-19-10-22(17)20-8-13-3-6-15-16(7-13)24-11-23-15/h1-7,10,20H,8-9,11H2
InChIKeyPLEOBPPXHFPTQT-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.18
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 1017296) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID1017296
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESFc1ccc(CSc2nncn2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H15FN4O2S/c18-14-4-1-12(2-5-14)9-25-17-21-19-10-22(17)20-8-13-3-6-15-16(7-13)24-11-23-15/h1-7,10,20H,8-9,11H2
InChIKeyPLEOBPPXHFPTQT-UHFFFAOYSA-N
XLogP3.18
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-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

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2352798
[(3,4-Dimethoxyphenyl)methyl]{3-[(4-fluorophenyl)methylthio](1,2,4-triazol-4-y l)}amine
CID 1017297
N-[(3,4-dimethoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 979438
N-(4-ethoxybenzyl)-3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 1017366
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2214205
N-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4727187
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 1017300
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 1017301
N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-4-amine
CID 4727186
3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7443453
N-(1,3-benzodioxol-5-ylmethyl)-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485931
N-(1,3-benzodioxol-5-ylmethyl)-N-(4H-1,2,4-triazol-4-yl)amine
CID 4419201

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 1017296) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Fc1ccc(CSc2nncn2NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is PLEOBPPXHFPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c18-14-4-1-12(2-5-14)9-25-17-21-19-10-22(17)20-8-13-3-6-15-16(7-13)24-11-23-15/h1-7,10,20H,8-9,11H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 358.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 1017296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).