2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide

C14H16N6O3S — CID 6889417

IUPAC2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
SMILESCn1cnnc1SCC(=O)N/N=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H16N6O3S/c1-20-9-17-19-14(20)24-8-13(22)18-16-6-10-2-4-11(5-3-10)23-7-12(15)21/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,18,22)/b16-6+
InChIKeyDJNZIDMXHGVCKN-OMCISZLKSA-N
MW348.39 g/mol
LogP-0.08
Rot. Bonds8

About 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide

2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide (PubChem CID 6889417) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
PubChem CID6889417
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
SMILESCn1cnnc1SCC(=O)N/N=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C14H16N6O3S/c1-20-9-17-19-14(20)24-8-13(22)18-16-6-10-2-4-11(5-3-10)23-7-12(15)21/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,18,22)/b16-6+
InChIKeyDJNZIDMXHGVCKN-OMCISZLKSA-N
XLogP-0.08
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide (CID 6889417) is 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide is Cn1cnnc1SCC(=O)N/N=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
The InChIKey is DJNZIDMXHGVCKN-OMCISZLKSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-20-9-17-19-14(20)24-8-13(22)18-16-6-10-2-4-11(5-3-10)23-7-12(15)21/h2-6,9H,7-8H2,1H3,(H2,15,21)(H,18,22)/b16-6+.
What are the key properties of 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide?
2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide has a molecular weight of 348.39 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 6889417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).