N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide

C21H23N5O3S — CID 3167980

IUPACN'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C21H23N5O3S/c1-14-4-8-16(9-5-14)20-24-25-21(26(20)3)30-13-19(28)23-22-18(27)12-29-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyFCZOEQIMJUCDOC-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.42
Rot. Bonds7

About N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide

N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide (PubChem CID 3167980) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide
PubChem CID3167980
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C21H23N5O3S/c1-14-4-8-16(9-5-14)20-24-25-21(26(20)3)30-13-19(28)23-22-18(27)12-29-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyFCZOEQIMJUCDOC-UHFFFAOYSA-N
XLogP2.42
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide?
The IUPAC name of N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide (CID 3167980) is N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide.
What is the SMILES notation for N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide?
The canonical SMILES for N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide is Cc1ccc(OCC(=O)NNC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1.
What is the InChIKey of N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide?
The InChIKey is FCZOEQIMJUCDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-14-4-8-16(9-5-14)20-24-25-21(26(20)3)30-13-19(28)23-22-18(27)12-29-17-10-6-15(2)7-11-17/h4-11H,12-13H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide?
N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide has a molecular weight of 425.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-(4-methylphenoxy)acetohydrazide is sourced from PubChem (CID 3167980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).