3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide

C16H12N8O3S — CID 126478262

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide
SMILESNc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NNC(=O)c1cccs1
InChIInChI=1S/C16H12N8O3S/c17-13-14(22-27-21-13)24-12(11(18-23-24)9-5-2-1-3-6-9)16(26)20-19-15(25)10-7-4-8-28-10/h1-8H,(H2,17,21)(H,19,25)(H,20,26)
InChIKeyAODODMGQQUMQSJ-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.04
Rot. Bonds4

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide (PubChem CID 126478262) has the molecular formula C16H12N8O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide
PubChem CID126478262
Molecular FormulaC16H12N8O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide
SMILESNc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NNC(=O)c1cccs1
InChIInChI=1S/C16H12N8O3S/c17-13-14(22-27-21-13)24-12(11(18-23-24)9-5-2-1-3-6-9)16(26)20-19-15(25)10-7-4-8-28-10/h1-8H,(H2,17,21)(H,19,25)(H,20,26)
InChIKeyAODODMGQQUMQSJ-UHFFFAOYSA-N
XLogP1.04
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide (CID 126478262) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide is Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NNC(=O)c1cccs1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide?
The InChIKey is AODODMGQQUMQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O3S/c17-13-14(22-27-21-13)24-12(11(18-23-24)9-5-2-1-3-6-9)16(26)20-19-15(25)10-7-4-8-28-10/h1-8H,(H2,17,21)(H,19,25)(H,20,26).
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide has a molecular weight of 396.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N'-(thiophene-2-carbonyl)triazole-4-carbohydrazide is sourced from PubChem (CID 126478262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).