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

C23H21FN6OS — CID 17075794

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C23H21FN6OS/c24-20-12-10-18(11-13-20)16-32-23-29-28-22(30(23)25)27-26-14-19-8-4-5-9-21(19)31-15-17-6-2-1-3-7-17/h1-14H,15-16,25H2,(H,27,28)/b26-14+
InChIKeyFONOMZGFGSGDKZ-VULFUBBASA-N
MW448.53 g/mol
LogP4.45
Rot. Bonds9

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

5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17075794) has the molecular formula C23H21FN6OS and a molecular weight of 448.53 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17075794
Molecular FormulaC23H21FN6OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C23H21FN6OS/c24-20-12-10-18(11-13-20)16-32-23-29-28-22(30(23)25)27-26-14-19-8-4-5-9-21(19)31-15-17-6-2-1-3-7-17/h1-14H,15-16,25H2,(H,27,28)/b26-14+
InChIKeyFONOMZGFGSGDKZ-VULFUBBASA-N
XLogP4.45
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075781
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-[(4-chlorophenyl)methylsulfanyl]-3-N-[(E)-(2-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075393
2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17075765
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17077397
2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 17075801
2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 17075853
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17077398
3-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17049522
2-[[4-amino-5-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17077409
2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17075809

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 17075794) is 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is FONOMZGFGSGDKZ-VULFUBBASA-N. The full InChI is InChI=1S/C23H21FN6OS/c24-20-12-10-18(11-13-20)16-32-23-29-28-22(30(23)25)27-26-14-19-8-4-5-9-21(19)31-15-17-6-2-1-3-7-17/h1-14H,15-16,25H2,(H,27,28)/b26-14+.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 448.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17075794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).