1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide

C16H14ClN11O2S — CID 2047083

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (PubChem CID 2047083) has the molecular formula C16H14ClN11O2S and a molecular weight of 459.88 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• PubChem CID: 2047083
• Molecular Formula: C16H14ClN11O2S
• Molecular Weight: 459.88 g/mol
• Exact Mass: 459.07
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
• SMILES: Cn1cnnc1SCc1c(C(=O)NN=Cc2ccccc2Cl)nnn1-c1nonc1N
• InChI: InChI=1S/C16H14ClN11O2S/c1-27-8-20-23-16(27)31-7-11-12(21-26-28(11)14-13(18)24-30-25-14)15(29)22-19-6-9-4-2-3-5-10(9)17/h2-6,8H,7H2,1H3,(H2,18,24)(H,22,29)
• InChIKey: RELLJUMJLJSREX-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.88
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide (CID 2047083) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is Cn1cnnc1SCc1c(C(=O)NN=Cc2ccccc2Cl)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

The InChIKey is RELLJUMJLJSREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN11O2S/c1-27-8-20-23-16(27)31-7-11-12(21-26-28(11)14-13(18)24-30-25-14)15(29)22-19-6-9-4-2-3-5-10(9)17/h2-6,8H,7H2,1H3,(H2,18,24)(H,22,29).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide has a molecular weight of 459.88 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 2047083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).