1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide

C14H14N8O2 — CID 867443

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
SMILESCC(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
InChIInChI=1S/C14H14N8O2/c1-8(2)16-18-14(23)10-11(9-6-4-3-5-7-9)22(21-17-10)13-12(15)19-24-20-13/h3-7H,1-2H3,(H2,15,19)(H,18,23)
InChIKeyUMGBMJDTFGBLIW-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.03
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide (PubChem CID 867443) has the molecular formula C14H14N8O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
PubChem CID867443
Molecular FormulaC14H14N8O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
SMILESCC(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
InChIInChI=1S/C14H14N8O2/c1-8(2)16-18-14(23)10-11(9-6-4-3-5-7-9)22(21-17-10)13-12(15)19-24-20-13/h3-7H,1-2H3,(H2,15,19)(H,18,23)
InChIKeyUMGBMJDTFGBLIW-UHFFFAOYSA-N
XLogP1.03
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135679772
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
CID 539723
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide
CID 6059356
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
CID 685156
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6224301
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]triazole-4-carboxamide
CID 6035475
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide
CID 5201648
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135650773

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide (CID 867443) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide is CC(C)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide?
The InChIKey is UMGBMJDTFGBLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O2/c1-8(2)16-18-14(23)10-11(9-6-4-3-5-7-9)22(21-17-10)13-12(15)19-24-20-13/h3-7H,1-2H3,(H2,15,19)(H,18,23).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide has a molecular weight of 326.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 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)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 867443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).