1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide

C28H18N12O2S — CID 3143296

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)/N=N/c2c3[nH]c4ccccc4nc-3c3ccccc23)c1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C28H18N12O2S/c29-25-26(38-42-37-25)40-20(13-43-28-32-18-11-5-6-12-19(18)33-28)23(35-39-40)27(41)36-34-22-15-8-2-1-7-14(15)21-24(22)31-17-10-4-3-9-16(17)30-21/h1-12,31H,13H2,(H2,29,37)(H,32,33)/b36-34+
InChIKeyQLYADPAPOCLBIC-JMUUFCRMSA-N
MW586.60 g/mol
LogP5.46
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide (PubChem CID 3143296) has the molecular formula C28H18N12O2S and a molecular weight of 586.60 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide
PubChem CID3143296
Molecular FormulaC28H18N12O2S
Molecular Weight586.60 g/mol
Exact Mass586.14
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide
SMILESNc1nonc1-n1nnc(C(=O)/N=N/c2c3[nH]c4ccccc4nc-3c3ccccc23)c1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C28H18N12O2S/c29-25-26(38-42-37-25)40-20(13-43-28-32-18-11-5-6-12-19(18)33-28)23(35-39-40)27(41)36-34-22-15-8-2-1-7-14(15)21-24(22)31-17-10-4-3-9-16(17)30-21/h1-12,31H,13H2,(H2,29,37)(H,32,33)/b36-34+
InChIKeyQLYADPAPOCLBIC-JMUUFCRMSA-N
XLogP5.46
TPSA194.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide (CID 3143296) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)/N=N/c2c3[nH]c4ccccc4nc-3c3ccccc23)c1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide?
The InChIKey is QLYADPAPOCLBIC-JMUUFCRMSA-N. The full InChI is InChI=1S/C28H18N12O2S/c29-25-26(38-42-37-25)40-20(13-43-28-32-18-11-5-6-12-19(18)33-28)23(35-39-40)27(41)36-34-22-15-8-2-1-7-14(15)21-24(22)31-17-10-4-3-9-16(17)30-21/h1-12,31H,13H2,(H2,29,37)(H,32,33)/b36-34+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(10H-indeno[2,3-b]quinoxalin-11-ylimino)triazole-4-carboxamide is sourced from PubChem (CID 3143296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).