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

C21H23N5O4S — CID 3144516

IUPACN'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCOc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC
InChIInChI=1S/C21H23N5O4S/c1-26-20(15-9-10-16(29-2)17(12-15)30-3)24-25-21(26)31-13-19(28)23-22-18(27)11-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyPYJRESUXRAKLFH-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.98
Rot. Bonds8

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

N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 3144516) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
PubChem CID3144516
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCOc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC
InChIInChI=1S/C21H23N5O4S/c1-26-20(15-9-10-16(29-2)17(12-15)30-3)24-25-21(26)31-13-19(28)23-22-18(27)11-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyPYJRESUXRAKLFH-UHFFFAOYSA-N
XLogP1.98
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (CID 3144516) is N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is COc1ccc(-c2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C)cc1OC.
What is the InChIKey of N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The InChIKey is PYJRESUXRAKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-26-20(15-9-10-16(29-2)17(12-15)30-3)24-25-21(26)31-13-19(28)23-22-18(27)11-14-7-5-4-6-8-14/h4-10,12H,11,13H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 441.51 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 3144516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).