3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

C18H12Cl2N8O2 — CID 44727071

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N8O2/c19-12-7-6-11(13(20)8-12)9-22-24-18(29)15-14(10-4-2-1-3-5-10)23-27-28(15)17-16(21)25-30-26-17/h1-9H,(H2,21,25)(H,24,29)/b22-9+
InChIKeyWTTFRQXMNBBPKI-LSFURLLWSA-N
MW443.25 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 44727071) has the molecular formula C18H12Cl2N8O2 and a molecular weight of 443.25 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID44727071
Molecular FormulaC18H12Cl2N8O2
Molecular Weight443.25 g/mol
Exact Mass442.05
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
SMILESNc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N8O2/c19-12-7-6-11(13(20)8-12)9-22-24-18(29)15-14(10-4-2-1-3-5-10)23-27-28(15)17-16(21)25-30-26-17/h1-9H,(H2,21,25)(H,24,29)/b22-9+
InChIKeyWTTFRQXMNBBPKI-LSFURLLWSA-N
XLogP2.97
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 3857021
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44726469
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4176425
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5162781
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6166955
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-(cyclopentylideneamino)-5-phenyltriazole-4-carboxamide
CID 3766536
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727027
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4182012
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 136820420
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44727044
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 44727071) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is WTTFRQXMNBBPKI-LSFURLLWSA-N. The full InChI is InChI=1S/C18H12Cl2N8O2/c19-12-7-6-11(13(20)8-12)9-22-24-18(29)15-14(10-4-2-1-3-5-10)23-27-28(15)17-16(21)25-30-26-17/h1-9H,(H2,21,25)(H,24,29)/b22-9+.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 443.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 44727071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).