N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide

C24H13Cl2N7OS — CID 59529641

About N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide

N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 59529641) has the molecular formula C24H13Cl2N7OS and a molecular weight of 518.39 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 59529641
• Molecular Formula: C24H13Cl2N7OS
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.03
• IUPAC Name: N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide
• SMILES: [C-]#[N+]c1c(-c2ccnc(NC(=O)c3cccnc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H13Cl2N7OS/c1-27-20-19(16-5-4-15(25)10-17(16)26)22(23-30-12-31-33-23)35-21(20)13-6-8-29-18(9-13)32-24(34)14-3-2-7-28-11-14/h2-12H,(H,29,32,34)(H,30,31,33)
• InChIKey: YIVZMLJTFNHNIA-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 100.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide (CID 59529641) is N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide is [C-]#[N+]c1c(-c2ccnc(NC(=O)c3cccnc3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide?

The InChIKey is YIVZMLJTFNHNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2N7OS/c1-27-20-19(16-5-4-15(25)10-17(16)26)22(23-30-12-31-33-23)35-21(20)13-6-8-29-18(9-13)32-24(34)14-3-2-7-28-11-14/h2-12H,(H,29,32,34)(H,30,31,33).

What are the key properties of N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide?

N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 518.39 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 59529641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).