2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C18H18ClN7O3S — CID 17074736

IUPAC2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)cc1O
InChIInChI=1S/C18H18ClN7O3S/c1-29-15-6-5-11(7-14(15)27)9-21-23-17-24-25-18(26(17)20)30-10-16(28)22-13-4-2-3-12(19)8-13/h2-9,27H,10,20H2,1H3,(H,22,28)(H,23,24)/b21-9+
InChIKeyVVUTZCBBUXIZKD-ZVBGSRNCSA-N
MW447.91 g/mol
LogP2.54
Rot. Bonds8

About 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 17074736) has the molecular formula C18H18ClN7O3S and a molecular weight of 447.91 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID17074736
Molecular FormulaC18H18ClN7O3S
Molecular Weight447.91 g/mol
Exact Mass447.09
IUPAC Name2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)cc1O
InChIInChI=1S/C18H18ClN7O3S/c1-29-15-6-5-11(7-14(15)27)9-21-23-17-24-25-18(26(17)20)30-10-16(28)22-13-4-2-3-12(19)8-13/h2-9,27H,10,20H2,1H3,(H,22,28)(H,23,24)/b21-9+
InChIKeyVVUTZCBBUXIZKD-ZVBGSRNCSA-N
XLogP2.54
TPSA139.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17074739
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 17074741
2-[[4-amino-5-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17075997
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 17074771
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-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17049953
2-[[4-amino-5-[(2E)-2-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17076042
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17048707
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 17077421
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17048309
5-[(E)-[[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 17074765
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17048533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 17074736) is 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)cc1O.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is VVUTZCBBUXIZKD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18ClN7O3S/c1-29-15-6-5-11(7-14(15)27)9-21-23-17-24-25-18(26(17)20)30-10-16(28)22-13-4-2-3-12(19)8-13/h2-9,27H,10,20H2,1H3,(H,22,28)(H,23,24)/b21-9+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 447.91 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 17074736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).