N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide

C19H19N5O4S — CID 997247

IUPACN'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)cc1
InChIInChI=1S/C19H19N5O4S/c1-24-17(12-3-7-14(25)8-4-12)21-23-19(24)29-11-16(26)20-22-18(27)13-5-9-15(28-2)10-6-13/h3-10,25H,11H2,1-2H3,(H,20,26)(H,22,27)
InChIKeyQPQRWBABCUWYAD-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.75
Rot. Bonds6

About N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide

N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 997247) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID997247
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC NameN'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)cc1
InChIInChI=1S/C19H19N5O4S/c1-24-17(12-3-7-14(25)8-4-12)21-23-19(24)29-11-16(26)20-22-18(27)13-5-9-15(28-2)10-6-13/h3-10,25H,11H2,1-2H3,(H,20,26)(H,22,27)
InChIKeyQPQRWBABCUWYAD-UHFFFAOYSA-N
XLogP1.75
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide with MolForge

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Related Compounds

2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
N'-{2-[(5-Isopropyl-4-methyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-4-methoxybenzohydrazide
CID 1457141
N'-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1136282
N'-[2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 3144995
2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
methyl4-{[5-(methylthio)-3-phenyl-1H-1,2,4-triazol-1-yl]carbonyl}phenylether
CID 828565
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
CID 864297
4-Methoxy-N'-(2-{[5-(2-methoxyphenoxymethyl)-4-methyl-1,2,4-triazol-3-YL]sulfanyl}acetyl)benzohydrazide
CID 1157459
4-Methoxy-N'-(2-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-YL]sulfanyl}acetyl)benzohydrazide
CID 1176601
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
4-methoxy-N-({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 2221617

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 997247) is N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)cc1.
What is the InChIKey of N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is QPQRWBABCUWYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-24-17(12-3-7-14(25)8-4-12)21-23-19(24)29-11-16(26)20-22-18(27)13-5-9-15(28-2)10-6-13/h3-10,25H,11H2,1-2H3,(H,20,26)(H,22,27).
What are the key properties of N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 413.46 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 997247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).