1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene

C28H31ClN3O4PS2 — CID 67920676

About 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene (PubChem CID 67920676) has the molecular formula C28H31ClN3O4PS2 and a molecular weight of 604.13 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene.

Molecular Properties

• Compound Name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
• PubChem CID: 67920676
• Molecular Formula: C28H31ClN3O4PS2
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.12
• IUPAC Name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
• SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.CCOP(=O)(Sc1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C14H16ClN3O2.C14H15O2PS2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h4-9,13H,1-3H3;3-12H,2H2,1H3
• InChIKey: GDYSVBVXAIHZME-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 83.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene?

The IUPAC name of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene (CID 67920676) is 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene.

What is the SMILES notation for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene?

The canonical SMILES for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene is CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.CCOP(=O)(Sc1ccccc1)Sc1ccccc1.

What is the InChIKey of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene?

The InChIKey is GDYSVBVXAIHZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2.C14H15O2PS2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11;1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h4-9,13H,1-3H3;3-12H,2H2,1H3.

What are the key properties of 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene?

1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene has a molecular weight of 604.13 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene is sourced from PubChem (CID 67920676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).