1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide

C16H11ClN8O2S — CID 6111421

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(Cl)c2)c1-c1cccs1
InChIInChI=1S/C16H11ClN8O2S/c17-10-4-1-3-9(7-10)8-19-21-16(26)12-13(11-5-2-6-28-11)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-8-
InChIKeyAWLNJLKMRBKTRI-UWVJOHFNSA-N
MW414.84 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (PubChem CID 6111421) has the molecular formula C16H11ClN8O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
PubChem CID6111421
Molecular FormulaC16H11ClN8O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(Cl)c2)c1-c1cccs1
InChIInChI=1S/C16H11ClN8O2S/c17-10-4-1-3-9(7-10)8-19-21-16(26)12-13(11-5-2-6-28-11)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-8-
InChIKeyAWLNJLKMRBKTRI-UWVJOHFNSA-N
XLogP2.38
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.38
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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6891854
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6890913
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 3657238
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5436107
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 5032175
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6253036
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 6255000
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-chlorophenyl)methylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 4208380
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6888923
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 135650773
2-[2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6868629
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6878145

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide (CID 6111421) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(Cl)c2)c1-c1cccs1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
The InChIKey is AWLNJLKMRBKTRI-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H11ClN8O2S/c17-10-4-1-3-9(7-10)8-19-21-16(26)12-13(11-5-2-6-28-11)25(24-20-12)15-14(18)22-27-23-15/h1-8H,(H2,18,22)(H,21,26)/b19-8-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide has a molecular weight of 414.84 g/mol, XLogP of 2.38, 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)-N-[(Z)-(3-chlorophenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide is sourced from PubChem (CID 6111421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).