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

C23H22N6OS — CID 17075781

IUPAC5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCc1ccccc1
InChIInChI=1S/C23H22N6OS/c24-29-22(27-28-23(29)31-17-19-11-5-2-6-12-19)26-25-15-20-13-7-8-14-21(20)30-16-18-9-3-1-4-10-18/h1-15H,16-17,24H2,(H,26,27)/b25-15+
InChIKeyVDHBSFOETLEQLG-MFKUBSTISA-N
MW430.54 g/mol
LogP4.31
Rot. Bonds9

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

5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17075781) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17075781
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCc1ccccc1
InChIInChI=1S/C23H22N6OS/c24-29-22(27-28-23(29)31-17-19-11-5-2-6-12-19)26-25-15-20-13-7-8-14-21(20)30-16-18-9-3-1-4-10-18/h1-15H,16-17,24H2,(H,26,27)/b25-15+
InChIKeyVDHBSFOETLEQLG-MFKUBSTISA-N
XLogP4.31
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.31
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-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17075794
5-benzylsulfanyl-3-N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076807
2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17075765
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-(3,4-dimethylphenyl)acetamide
CID 17075801
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
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
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-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17077397
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
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

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine (CID 17075781) is 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is Nn1c(N/N=C/c2ccccc2OCc2ccccc2)nnc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is VDHBSFOETLEQLG-MFKUBSTISA-N. The full InChI is InChI=1S/C23H22N6OS/c24-29-22(27-28-23(29)31-17-19-11-5-2-6-12-19)26-25-15-20-13-7-8-14-21(20)30-16-18-9-3-1-4-10-18/h1-15H,16-17,24H2,(H,26,27)/b25-15+.
What are the key properties of 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine?
5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 430.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17075781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).