N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C24H23Cl2N7O3 — CID 59380895

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 59380895) has the molecular formula C24H23Cl2N7O3 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 59380895
• Molecular Formula: C24H23Cl2N7O3
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.12
• IUPAC Name: N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
• SMILES: Cc1nc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nn1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C24H23Cl2N7O3/c1-13-27-21(31-33(13)18-10-14(25)9-15(26)11-18)22(34)28-16-5-7-17(8-6-16)29-23(35)30-20-12-19(36-32-20)24(2,3)4/h5-12H,1-4H3,(H,28,34)(H2,29,30,32,35)
• InChIKey: BLGRVSBQSNXPPW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 126.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 59380895) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nn1-c1cc(Cl)cc(Cl)c1.

What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is BLGRVSBQSNXPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O3/c1-13-27-21(31-33(13)18-10-14(25)9-15(26)11-18)22(34)28-16-5-7-17(8-6-16)29-23(35)30-20-12-19(36-32-20)24(2,3)4/h5-12H,1-4H3,(H,28,34)(H2,29,30,32,35).

What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 528.40 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 59380895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).