2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

C₂₇H₂₉Cl₂N₃O₃ — CID 155720348

About 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 155720348) has the molecular formula C₂₇H₂₉Cl₂N₃O₃ and a molecular weight of 514.45 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
• PubChem CID: 155720348
• Molecular Formula: C₂₇H₂₉Cl₂N₃O₃
• Molecular Weight: 514.45 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
• SMILES: CCC(C)/C=C(/CC1CC1)c1cc(Oc2c(Cl)cc(-n3nc(C)c(=O)[nH]c3=O)cc2Cl)ccc1C
• InChI: InChI=1S/C27H29Cl2N3O3/c1-5-15(2)10-19(11-18-7-8-18)22-14-21(9-6-16(22)3)35-25-23(28)12-20(13-24(25)29)32-27(34)30-26(33)17(4)31-32/h6,9-10,12-15,18H,5,7-8,11H2,1-4H3,(H,30,33,34)/b19-10-
• InChIKey: GRLIDIPJANFYSK-GRSHGNNSSA-N
• XLogP: 6.87
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione (CID 155720348) is 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is CCC(C)/C=C(/CC1CC1)c1cc(Oc2c(Cl)cc(-n3nc(C)c(=O)[nH]c3=O)cc2Cl)ccc1C.

What is the InChIKey of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

The InChIKey is GRLIDIPJANFYSK-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-5-15(2)10-19(11-18-7-8-18)22-14-21(9-6-16(22)3)35-25-23(28)12-20(13-24(25)29)32-27(34)30-26(33)17(4)31-32/h6,9-10,12-15,18H,5,7-8,11H2,1-4H3,(H,30,33,34)/b19-10-.

What are the key properties of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione?

2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 514.45 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopropyl-4-methylhex-2-en-2-yl]-4-methylphenoxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155720348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155720348 — identifiers, structure, computed properties (public domain)

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