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

C25H24ClFN4O2S — CID 19644648

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cc(CNn2cnnc2SCc2ccc(F)cc2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H24ClFN4O2S/c1-2-32-24-13-19(9-12-23(24)33-15-20-5-3-4-6-22(20)26)14-29-31-17-28-30-25(31)34-16-18-7-10-21(27)11-8-18/h3-13,17,29H,2,14-16H2,1H3
InChIKeyBGTWPUWWSQIOMZ-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.08
Rot. Bonds11

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

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 19644648) has the molecular formula C25H24ClFN4O2S and a molecular weight of 499.01 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID19644648
Molecular FormulaC25H24ClFN4O2S
Molecular Weight499.01 g/mol
Exact Mass498.13
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cc(CNn2cnnc2SCc2ccc(F)cc2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H24ClFN4O2S/c1-2-32-24-13-19(9-12-23(24)33-15-20-5-3-4-6-22(20)26)14-29-31-17-28-30-25(31)34-16-18-7-10-21(27)11-8-18/h3-13,17,29H,2,14-16H2,1H3
InChIKeyBGTWPUWWSQIOMZ-UHFFFAOYSA-N
XLogP6.08
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]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

Related Compounds

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 19644376
3-[(2-chlorophenyl)methylsulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 1017030
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
2-[2-chloro-4-[[[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methyl]-6-methoxyphenoxy]acetamide
CID 19644434
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-methyltetrazol-5-amine
CID 4727588
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726468
2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17294955
N'-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215470
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
2-[3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propylamino]ethanol
CID 17214095

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 19644648) is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCOc1cc(CNn2cnnc2SCc2ccc(F)cc2)ccc1OCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is BGTWPUWWSQIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O2S/c1-2-32-24-13-19(9-12-23(24)33-15-20-5-3-4-6-22(20)26)14-29-31-17-28-30-25(31)34-16-18-7-10-21(27)11-8-18/h3-13,17,29H,2,14-16H2,1H3.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 499.01 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 19644648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).