1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide

C23H22N8O3 — CID 6886306

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-c2c(C(=O)N/N=C/C=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C23H22N8O3/c1-2-15-33-18-12-10-17(11-13-18)20-19(26-30-31(20)22-21(24)28-34-29-22)23(32)27-25-14-6-9-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H2,24,28)(H,27,32)/b9-6+,25-14+
InChIKeyDKXOMTWNJRRMAP-HQUXDSKKSA-N
MW458.48 g/mol
LogP3.12
Rot. Bonds9

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide (PubChem CID 6886306) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
PubChem CID6886306
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-c2c(C(=O)N/N=C/C=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C23H22N8O3/c1-2-15-33-18-12-10-17(11-13-18)20-19(26-30-31(20)22-21(24)28-34-29-22)23(32)27-25-14-6-9-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H2,24,28)(H,27,32)/b9-6+,25-14+
InChIKeyDKXOMTWNJRRMAP-HQUXDSKKSA-N
XLogP3.12
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.12
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)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6878078
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6224301
methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 6161411
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
CID 24789786
[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(Z)-[(E)-3-phenylprop-2-enylidene]amino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 6295135
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 3431024
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
CID 3723059
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclohex-3-en-1-ylmethylideneamino)-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 4895682
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
CID 6881485
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 6886019
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
CID 3720863

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide (CID 6886306) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(-c2c(C(=O)N/N=C/C=C/c3ccccc3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
The InChIKey is DKXOMTWNJRRMAP-HQUXDSKKSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-2-15-33-18-12-10-17(11-13-18)20-19(26-30-31(20)22-21(24)28-34-29-22)23(32)27-25-14-6-9-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H2,24,28)(H,27,32)/b9-6+,25-14+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 3.12, 9 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)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6886306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).