1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide

C17H12Cl2N8O2S — CID 3824142

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H12Cl2N8O2S/c1-8(12-3-2-6-30-12)21-23-17(28)13-14(9-4-5-10(18)11(19)7-9)27(26-22-13)16-15(20)24-29-25-16/h2-7H,1H3,(H2,20,24)(H,23,28)
InChIKeyGCOXLBAPPBYYGL-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide (PubChem CID 3824142) has the molecular formula C17H12Cl2N8O2S and a molecular weight of 463.31 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide
PubChem CID3824142
Molecular FormulaC17H12Cl2N8O2S
Molecular Weight463.31 g/mol
Exact Mass462.02
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide
SMILESCC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C17H12Cl2N8O2S/c1-8(12-3-2-6-30-12)21-23-17(28)13-14(9-4-5-10(18)11(19)7-9)27(26-22-13)16-15(20)24-29-25-16/h2-7H,1H3,(H2,20,24)(H,23,28)
InChIKeyGCOXLBAPPBYYGL-UHFFFAOYSA-N
XLogP3.42
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.42
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)-5-(3,4-dichlorophenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3528458
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 136752811
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)-5-(methoxymethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
CID 6323664
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-pyridin-4-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3878331
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3800184
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]triazole-4-carboxamide
CID 6322913
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
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-(4-propoxyphenyl)triazole-4-carboxamide
CID 3431024
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide
CID 6102965

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide (CID 3824142) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide?
The InChIKey is GCOXLBAPPBYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N8O2S/c1-8(12-3-2-6-30-12)21-23-17(28)13-14(9-4-5-10(18)11(19)7-9)27(26-22-13)16-15(20)24-29-25-16/h2-7H,1H3,(H2,20,24)(H,23,28).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide has a molecular weight of 463.31 g/mol, XLogP of 3.42, 5 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-(3,4-dichlorophenyl)-N-(1-thiophen-2-ylethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3824142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).