2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

C17H13Cl2F2N7OS — CID 17074712

IUPAC2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
SMILESNn1c(N/N=C/c2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H13Cl2F2N7OS/c18-10-4-1-3-9(14(10)19)7-23-25-16-26-27-17(28(16)22)30-8-13(29)24-15-11(20)5-2-6-12(15)21/h1-7H,8,22H2,(H,24,29)(H,25,26)/b23-7+
InChIKeyVXOWPRRSEXOIHQ-HCGXMYGOSA-N
MW472.31 g/mol
LogP3.75
Rot. Bonds7

About 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (PubChem CID 17074712) has the molecular formula C17H13Cl2F2N7OS and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
PubChem CID17074712
Molecular FormulaC17H13Cl2F2N7OS
Molecular Weight472.31 g/mol
Exact Mass471.02
IUPAC Name2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
SMILESNn1c(N/N=C/c2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H13Cl2F2N7OS/c18-10-4-1-3-9(14(10)19)7-23-25-16-26-27-17(28(16)22)30-8-13(29)24-15-11(20)5-2-6-12(15)21/h1-7H,8,22H2,(H,24,29)(H,25,26)/b23-7+
InChIKeyVXOWPRRSEXOIHQ-HCGXMYGOSA-N
XLogP3.75
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.75
H-Bond Donors ≤ 53
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

2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17074655
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-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17074701
2-[[4-amino-5-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 17049309
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 17049741
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049794
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-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17049808
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049873
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049732
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17049843
3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17074686

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide (CID 17074712) is 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide is Nn1c(N/N=C/c2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
The InChIKey is VXOWPRRSEXOIHQ-HCGXMYGOSA-N. The full InChI is InChI=1S/C17H13Cl2F2N7OS/c18-10-4-1-3-9(14(10)19)7-23-25-16-26-27-17(28(16)22)30-8-13(29)24-15-11(20)5-2-6-12(15)21/h1-7H,8,22H2,(H,24,29)(H,25,26)/b23-7+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide has a molecular weight of 472.31 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide is sourced from PubChem (CID 17074712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).