N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H16F2N6O3S — CID 135900734

IUPACN-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(O)c(/C=N\Nc2nc(SCC(=O)Nc3ccc(F)c(F)c3)n[nH]2)c1
InChIInChI=1S/C18H16F2N6O3S/c1-29-12-3-5-15(27)10(6-12)8-21-24-17-23-18(26-25-17)30-9-16(28)22-11-2-4-13(19)14(20)7-11/h2-8,27H,9H2,1H3,(H,22,28)(H2,23,24,25,26)/b21-8-
InChIKeyGZFIBOQOMBLQDQ-WNFQYIGGSA-N
MW434.43 g/mol
LogP2.97
Rot. Bonds8

About N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135900734) has the molecular formula C18H16F2N6O3S and a molecular weight of 434.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135900734
Molecular FormulaC18H16F2N6O3S
Molecular Weight434.43 g/mol
Exact Mass434.10
IUPAC NameN-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(O)c(/C=N\Nc2nc(SCC(=O)Nc3ccc(F)c(F)c3)n[nH]2)c1
InChIInChI=1S/C18H16F2N6O3S/c1-29-12-3-5-15(27)10(6-12)8-21-24-17-23-18(26-25-17)30-9-16(28)22-11-2-4-13(19)14(20)7-11/h2-8,27H,9H2,1H3,(H,22,28)(H2,23,24,25,26)/b21-8-
InChIKeyGZFIBOQOMBLQDQ-WNFQYIGGSA-N
XLogP2.97
TPSA124.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135900734) is N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(O)c(/C=N\Nc2nc(SCC(=O)Nc3ccc(F)c(F)c3)n[nH]2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GZFIBOQOMBLQDQ-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H16F2N6O3S/c1-29-12-3-5-15(27)10(6-12)8-21-24-17-23-18(26-25-17)30-9-16(28)22-11-2-4-13(19)14(20)7-11/h2-8,27H,9H2,1H3,(H,22,28)(H2,23,24,25,26)/b21-8-.
What are the key properties of N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 434.43 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135900734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).