3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide

C17H17N5O4S — CID 9464584

IUPAC3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1OC
InChIInChI=1S/C17H17N5O4S/c1-25-12-7-6-11(9-13(12)26-2)16(24)20-19-15(23)10-27-17-21-18-14-5-3-4-8-22(14)17/h3-9H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyBEQNYMMZAPJHCM-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.30
Rot. Bonds6

About 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide

3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide (PubChem CID 9464584) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide
PubChem CID9464584
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1OC
InChIInChI=1S/C17H17N5O4S/c1-25-12-7-6-11(9-13(12)26-2)16(24)20-19-15(23)10-27-17-21-18-14-5-3-4-8-22(14)17/h3-9H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyBEQNYMMZAPJHCM-UHFFFAOYSA-N
XLogP1.30
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.30
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 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide?
The IUPAC name of 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide (CID 9464584) is 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide.
What is the SMILES notation for 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide?
The canonical SMILES for 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc3ccccn23)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide?
The InChIKey is BEQNYMMZAPJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-25-12-7-6-11(9-13(12)26-2)16(24)20-19-15(23)10-27-17-21-18-14-5-3-4-8-22(14)17/h3-9H,10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide?
3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide has a molecular weight of 387.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzohydrazide is sourced from PubChem (CID 9464584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).