2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide

C17H17N5O3S2 — CID 24553899

IUPAC2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
SMILESCOc1ccc(CC(=O)NNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5O3S2/c1-25-12-6-4-11(5-7-12)9-14(23)18-19-15(24)10-22-16(20-21-17(22)26)13-3-2-8-27-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,24)(H,21,26)
InChIKeyJLUNZYBQUJBSMH-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.07
Rot. Bonds6

About 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide

2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide (PubChem CID 24553899) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
PubChem CID24553899
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
SMILESCOc1ccc(CC(=O)NNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N5O3S2/c1-25-12-6-4-11(5-7-12)9-14(23)18-19-15(24)10-22-16(20-21-17(22)26)13-3-2-8-27-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,24)(H,21,26)
InChIKeyJLUNZYBQUJBSMH-UHFFFAOYSA-N
XLogP2.07
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide?
The IUPAC name of 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide (CID 24553899) is 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide?
The canonical SMILES for 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide is COc1ccc(CC(=O)NNC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide?
The InChIKey is JLUNZYBQUJBSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-25-12-6-4-11(5-7-12)9-14(23)18-19-15(24)10-22-16(20-21-17(22)26)13-3-2-8-27-13/h2-8H,9-10H2,1H3,(H,18,23)(H,19,24)(H,21,26).
What are the key properties of 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide?
2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide has a molecular weight of 403.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide is sourced from PubChem (CID 24553899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).