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

IUPAC2-[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
SMILESCCC(C)/C=C(/CC1CC1)c1cc(Oc2c(Cl)cc(-n3nc(C)c(=O)[nH]c3=O)cc2Cl)ccc1C
InChIInChI=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-
InChIKeyGRLIDIPJANFYSK-GRSHGNNSSA-N
MW514.45 g/mol
LogP6.87
Rot. Bonds8

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 Name2-[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 CID155720348
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Name2-[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
SMILESCCC(C)/C=C(/CC1CC1)c1cc(Oc2c(Cl)cc(-n3nc(C)c(=O)[nH]c3=O)cc2Cl)ccc1C
InChIInChI=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-
InChIKeyGRLIDIPJANFYSK-GRSHGNNSSA-N
XLogP6.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

6-amino-2-[3,5-dichloro-4-[4-methyl-3-[(Z)-2-methyl-5-oxohept-3-en-4-yl]phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 155720316
2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720432
2-[3,5-dichloro-4-[4-methyl-3-[(Z)-1,1,1-trifluoro-2-methylhept-3-en-3-yl]phenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720273
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894
2-[3,5-dichloro-4-[[3-(1-phenylethyl)-1H-indol-5-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 155720257
2-[3,5-dichloro-4-[(3-phenyl-1H-indol-5-yl)oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 155720282
2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 158719464
2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164913289
2-[3,5-dichloro-4-[(1-cyclopropyl-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 164765815
2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 159398483
2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 156644703
5-[2,6-dichloro-4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]phenoxy]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
CID 157410605

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).