[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C21H18ClN9O2 — CID 24562679

About [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 24562679) has the molecular formula C21H18ClN9O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
• PubChem CID: 24562679
• Molecular Formula: C21H18ClN9O2
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.13
• IUPAC Name: [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
• SMILES: Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C21H18ClN9O2/c1-13-28-29-30-31(13)17(11-14-5-3-2-4-6-14)19(32)33-12-18-25-20(23)27-21(26-18)24-16-9-7-15(22)8-10-16/h2-11H,12H2,1H3,(H3,23,24,25,26,27)/b17-11-
• InChIKey: MQODICHCBCJZQZ-BOPFTXTBSA-N
• XLogP: 2.89
• TPSA: 146.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?

The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 24562679) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?

The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1.

What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?

The InChIKey is MQODICHCBCJZQZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18ClN9O2/c1-13-28-29-30-31(13)17(11-14-5-3-2-4-6-14)19(32)33-12-18-25-20(23)27-21(26-18)24-16-9-7-15(22)8-10-16/h2-11H,12H2,1H3,(H3,23,24,25,26,27)/b17-11-.

What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 463.89 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 24562679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).