(Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide

C23H24N8O3S — CID 135691214

About (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide

(Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide (PubChem CID 135691214) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide.

Molecular Properties

• Compound Name: (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
• PubChem CID: 135691214
• Molecular Formula: C23H24N8O3S
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.17
• IUPAC Name: (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide
• SMILES: CN(C)C=O.COc1ccccc1-c1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n1N
• InChI: InChI=1S/C20H17N7O2S.C3H7NO/c1-29-17-9-5-2-6-12(17)19-25-26-20(27(19)22)30-11-16(28)13(10-21)18-23-14-7-3-4-8-15(14)24-18;1-4(2)3-5/h2-9,28H,11,22H2,1H3,(H,23,24);3H,1-2H3/b16-13-
• InChIKey: MQJAFHULVWPYSY-UNVLYCKESA-N
• XLogP: 2.83
• TPSA: 158.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide?

The IUPAC name of (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide (CID 135691214) is (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide.

What is the SMILES notation for (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide?

The canonical SMILES for (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide is CN(C)C=O.COc1ccccc1-c1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)n1N.

What is the InChIKey of (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide?

The InChIKey is MQJAFHULVWPYSY-UNVLYCKESA-N. The full InChI is InChI=1S/C20H17N7O2S.C3H7NO/c1-29-17-9-5-2-6-12(17)19-25-26-20(27(19)22)30-11-16(28)13(10-21)18-23-14-7-3-4-8-15(14)24-18;1-4(2)3-5/h2-9,28H,11,22H2,1H3,(H,23,24);3H,1-2H3/b16-13-;.

What are the key properties of (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide?

(Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide has a molecular weight of 492.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile;N,N-dimethylformamide is sourced from PubChem (CID 135691214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).