3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C18H19ClN6O3S — CID 19634748

About 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19634748) has the molecular formula C18H19ClN6O3S and a molecular weight of 434.91 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• PubChem CID: 19634748
• Molecular Formula: C18H19ClN6O3S
• Molecular Weight: 434.91 g/mol
• Exact Mass: 434.09
• IUPAC Name: 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
• SMILES: C=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C18H19ClN6O3S/c1-4-5-24-16(10-28-15-6-12(2)17(19)13(3)7-15)21-22-18(24)29-11-23-9-14(8-20-23)25(26)27/h4,6-9H,1,5,10-11H2,2-3H3
• InChIKey: ZTGPDOJXJPWPDH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 100.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.91
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19634748) is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCn1cc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

The InChIKey is ZTGPDOJXJPWPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3S/c1-4-5-24-16(10-28-15-6-12(2)17(19)13(3)7-15)21-22-18(24)29-11-23-9-14(8-20-23)25(26)27/h4,6-9H,1,5,10-11H2,2-3H3.

What are the key properties of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 434.91 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19634748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).