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

C13H10Cl2N8O2 — CID 1247798

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2cccc(Cl)c2Cl)nnn1-c1nonc1N
InChIInChI=1S/C13H10Cl2N8O2/c1-6-10(18-22-23(6)12-11(16)20-25-21-12)13(24)19-17-5-7-3-2-4-8(14)9(7)15/h2-5H,1H3,(H2,16,20)(H,19,24)
InChIKeyYAMSXMDXFXDTBA-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.61
Rot. Bonds4

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 1247798) has the molecular formula C13H10Cl2N8O2 and a molecular weight of 381.18 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID1247798
Molecular FormulaC13H10Cl2N8O2
Molecular Weight381.18 g/mol
Exact Mass380.03
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NN=Cc2cccc(Cl)c2Cl)nnn1-c1nonc1N
InChIInChI=1S/C13H10Cl2N8O2/c1-6-10(18-22-23(6)12-11(16)20-25-21-12)13(24)19-17-5-7-3-2-4-8(14)9(7)15/h2-5H,1H3,(H2,16,20)(H,19,24)
InChIKeyYAMSXMDXFXDTBA-UHFFFAOYSA-N
XLogP1.61
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.61
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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-(morpholin-4-ium-4-ylmethyl)triazole-4-carboxamide
CID 4155387
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92969189
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
CID 4617602
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-iodophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1248725
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
CID 691878
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1H-benzimidazol-2-ylmethylideneamino)-5-methyltriazole-4-carboxamide
CID 3772819
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3514609
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 1247798) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NN=Cc2cccc(Cl)c2Cl)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is YAMSXMDXFXDTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N8O2/c1-6-10(18-22-23(6)12-11(16)20-25-21-12)13(24)19-17-5-7-3-2-4-8(14)9(7)15/h2-5H,1H3,(H2,16,20)(H,19,24).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 381.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2,3-dichlorophenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 1247798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).