3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

C16H13Cl2FN6S — CID 17049522

IUPAC3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2ccc(Cl)cc2Cl)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C16H13Cl2FN6S/c17-12-4-3-11(14(18)7-12)8-21-22-15-23-24-16(25(15)20)26-9-10-1-5-13(19)6-2-10/h1-8H,9,20H2,(H,22,23)/b21-8+
InChIKeyBMLDIVMXVBYTGC-ODCIPOBUSA-N
MW411.29 g/mol
LogP4.18
Rot. Bonds6

About 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine

3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (PubChem CID 17049522) has the molecular formula C16H13Cl2FN6S and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
PubChem CID17049522
Molecular FormulaC16H13Cl2FN6S
Molecular Weight411.29 g/mol
Exact Mass410.03
IUPAC Name3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2ccc(Cl)cc2Cl)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C16H13Cl2FN6S/c17-12-4-3-11(14(18)7-12)8-21-22-15-23-24-16(25(15)20)26-9-10-1-5-13(19)6-2-10/h1-8H,9,20H2,(H,22,23)/b21-8+
InChIKeyBMLDIVMXVBYTGC-ODCIPOBUSA-N
XLogP4.18
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine 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

2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049540
5-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075393
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075794
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049856
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17049489
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 17049500
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17049515
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17049532
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17049541
5-benzylsulfanyl-3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076807
3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17076815
5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075781

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine (CID 17049522) is 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is Nn1c(N/N=C/c2ccc(Cl)cc2Cl)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
The InChIKey is BMLDIVMXVBYTGC-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H13Cl2FN6S/c17-12-4-3-11(14(18)7-12)8-21-22-15-23-24-16(25(15)20)26-9-10-1-5-13(19)6-2-10/h1-8H,9,20H2,(H,22,23)/b21-8+.
What are the key properties of 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine?
3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine has a molecular weight of 411.29 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17049522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).