1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide

C20H18N8O3 — CID 3400111

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N8O3/c1-13(14-8-4-2-5-9-14)22-24-20(29)17-16(12-30-15-10-6-3-7-11-15)28(27-23-17)19-18(21)25-31-26-19/h2-11H,12H2,1H3,(H2,21,25)(H,24,29)
InChIKeyAGQMQFPWIVMVTP-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.97
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide (PubChem CID 3400111) has the molecular formula C20H18N8O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
PubChem CID3400111
Molecular FormulaC20H18N8O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N8O3/c1-13(14-8-4-2-5-9-14)22-24-20(29)17-16(12-30-15-10-6-3-7-11-15)28(27-23-17)19-18(21)25-31-26-19/h2-11H,12H2,1H3,(H2,21,25)(H,24,29)
InChIKeyAGQMQFPWIVMVTP-UHFFFAOYSA-N
XLogP1.97
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 135849242
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5162896
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135484321
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
CID 6323664
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5217968
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3599070
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3751521
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3987238
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6064749
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3855470
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide (CID 3400111) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide?
The InChIKey is AGQMQFPWIVMVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O3/c1-13(14-8-4-2-5-9-14)22-24-20(29)17-16(12-30-15-10-6-3-7-11-15)28(27-23-17)19-18(21)25-31-26-19/h2-11H,12H2,1H3,(H2,21,25)(H,24,29).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3400111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).