1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

C18H21N11O2 — CID 136905077

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (PubChem CID 136905077) has the molecular formula C18H21N11O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
• PubChem CID: 136905077
• Molecular Formula: C18H21N11O2
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide
• SMILES: CCN(CC)Cc1c(C(=O)N/N=C\c2nc3ccccc3[nH]2)nnn1-c1nonc1N
• InChI: InChI=1S/C18H21N11O2/c1-3-28(4-2)10-13-15(23-27-29(13)17-16(19)25-31-26-17)18(30)24-20-9-14-21-11-7-5-6-8-12(11)22-14/h5-9H,3-4,10H2,1-2H3,(H2,19,25)(H,21,22)(H,24,30)/b20-9-
• InChIKey: MLDJGMBHNQUAPN-UKWGHVSLSA-N
• XLogP: 0.71
• TPSA: 169.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide (CID 136905077) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is CCN(CC)Cc1c(C(=O)N/N=C\c2nc3ccccc3[nH]2)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

The InChIKey is MLDJGMBHNQUAPN-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H21N11O2/c1-3-28(4-2)10-13-15(23-27-29(13)17-16(19)25-31-26-17)18(30)24-20-9-14-21-11-7-5-6-8-12(11)22-14/h5-9H,3-4,10H2,1-2H3,(H2,19,25)(H,21,22)(H,24,30)/b20-9-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1H-benzimidazol-2-ylmethylideneamino]-5-(diethylaminomethyl)triazole-4-carboxamide is sourced from PubChem (CID 136905077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).