N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H29ClN6O2S — CID 3884108

About N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3884108) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3884108
• Molecular Formula: C27H29ClN6O2S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
• InChI: InChI=1S/C27H29ClN6O2S/c1-5-15-33-24(17-36-21-13-11-19(28)12-14-21)30-31-26(33)37-18-25(35)29-23-16-22(27(2,3)4)32-34(23)20-9-7-6-8-10-20/h5-14,16H,1,15,17-18H2,2-4H3,(H,29,35)
• InChIKey: GGCJPENCBSEDFR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3884108) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1.

What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is GGCJPENCBSEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-5-15-33-24(17-36-21-13-11-19(28)12-14-21)30-31-26(33)37-18-25(35)29-23-16-22(27(2,3)4)32-34(23)20-9-7-6-8-10-20/h5-14,16H,1,15,17-18H2,2-4H3,(H,29,35).

What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 537.09 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).