1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide

C20H20N8O2 — CID 2043604

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide
SMILESC=C(NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C20H20N8O2/c1-11(2)17-16(23-27-28(17)19-18(21)25-30-26-19)20(29)24-22-12(3)14-9-8-13-6-4-5-7-15(13)10-14/h4-11,22H,3H2,1-2H3,(H2,21,25)(H,24,29)
InChIKeyVMSOCOFBEPJBJQ-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.41
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide (PubChem CID 2043604) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide
PubChem CID2043604
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide
SMILESC=C(NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C20H20N8O2/c1-11(2)17-16(23-27-28(17)19-18(21)25-30-26-19)20(29)24-22-12(3)14-9-8-13-6-4-5-7-15(13)10-14/h4-11,22H,3H2,1-2H3,(H2,21,25)(H,24,29)
InChIKeyVMSOCOFBEPJBJQ-UHFFFAOYSA-N
XLogP2.41
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide (CID 2043604) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide is C=C(NNC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccc2ccccc2c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide?
The InChIKey is VMSOCOFBEPJBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c1-11(2)17-16(23-27-28(17)19-18(21)25-30-26-19)20(29)24-22-12(3)14-9-8-13-6-4-5-7-15(13)10-14/h4-11,22H,3H2,1-2H3,(H2,21,25)(H,24,29).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide has a molecular weight of 404.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-(1-naphthalen-2-ylethenyl)-5-propan-2-yltriazole-4-carbohydrazide is sourced from PubChem (CID 2043604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).