1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide

C22H21ClN8O3 — CID 3431024

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-c2c(C(=O)NN=C(C)c3ccccc3Cl)nnn2-c2nonc2N)cc1
InChIInChI=1S/C22H21ClN8O3/c1-3-12-33-15-10-8-14(9-11-15)19-18(26-30-31(19)21-20(24)28-34-29-21)22(32)27-25-13(2)16-6-4-5-7-17(16)23/h4-11H,3,12H2,1-2H3,(H2,24,28)(H,27,32)
InChIKeyWUTOFODLTXTWHA-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.50
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide (PubChem CID 3431024) has the molecular formula C22H21ClN8O3 and a molecular weight of 480.92 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
PubChem CID3431024
Molecular FormulaC22H21ClN8O3
Molecular Weight480.92 g/mol
Exact Mass480.14
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
SMILESCCCOc1ccc(-c2c(C(=O)NN=C(C)c3ccccc3Cl)nnn2-c2nonc2N)cc1
InChIInChI=1S/C22H21ClN8O3/c1-3-12-33-15-10-8-14(9-11-15)19-18(26-30-31(19)21-20(24)28-34-29-21)22(32)27-25-13(2)16-6-4-5-7-17(16)23/h4-11H,3,12H2,1-2H3,(H2,24,28)(H,27,32)
InChIKeyWUTOFODLTXTWHA-UHFFFAOYSA-N
XLogP3.50
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.50
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-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084
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)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
CID 3723059
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 4860095
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-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233
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)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3528458
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6237030
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
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3725026
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide (CID 3431024) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(-c2c(C(=O)NN=C(C)c3ccccc3Cl)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
The InChIKey is WUTOFODLTXTWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O3/c1-3-12-33-15-10-8-14(9-11-15)19-18(26-30-31(19)21-20(24)28-34-29-21)22(32)27-25-13(2)16-6-4-5-7-17(16)23/h4-11H,3,12H2,1-2H3,(H2,24,28)(H,27,32).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide has a molecular weight of 480.92 g/mol, XLogP of 3.50, 8 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-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3431024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).