2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

C28H30Cl2N4O3 — CID 155720432

IUPAC2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.CC/C=C(\c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C)C1CCCC1
InChIInChI=1S/C26H24Cl2N4O3.C2H6/c1-3-6-19(16-7-4-5-8-16)20-13-18(10-9-15(20)2)35-24-21(27)11-17(12-22(24)28)32-26(34)30-25(33)23(14-29)31-32;1-2/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,30,33,34);1-2H3/b19-6-;
InChIKeyLMYBUTLNFLGWJZ-AUIYKLQISA-N
MW541.48 g/mol
LogP7.21
Rot. Bonds6

About 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane (PubChem CID 155720432) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
PubChem CID155720432
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.CC/C=C(\c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C)C1CCCC1
InChIInChI=1S/C26H24Cl2N4O3.C2H6/c1-3-6-19(16-7-4-5-8-16)20-13-18(10-9-15(20)2)35-24-21(27)11-17(12-22(24)28)32-26(34)30-25(33)23(14-29)31-32;1-2/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,30,33,34);1-2H3/b19-6-;
InChIKeyLMYBUTLNFLGWJZ-AUIYKLQISA-N
XLogP7.21
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane with MolForge

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Related Compounds

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-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164913289
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
2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156644655
2-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170245506
2,2-dimethylpropane;methyl N-[4-[2-chloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)-6-ethylphenoxy]-2-methylphenyl]-2-methylpropanimidate
CID 156644758
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-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 156644703
2-[3,5-dichloro-4-[(1,4,4-trimethyl-3,9-dihydro-1H-pyrano[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477370
2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
CID 164942915
2-[4-[3-[2-[benzyl(methyl)amino]ethyl]-4-formylphenoxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170046417
2-[3,5-dichloro-4-[(3-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164765809

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The IUPAC name of 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) is 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The canonical SMILES for 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is CC.CC/C=C(\c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1C)C1CCCC1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The InChIKey is LMYBUTLNFLGWJZ-AUIYKLQISA-N. The full InChI is InChI=1S/C26H24Cl2N4O3.C2H6/c1-3-6-19(16-7-4-5-8-16)20-13-18(10-9-15(20)2)35-24-21(27)11-17(12-22(24)28)32-26(34)30-25(33)23(14-29)31-32;1-2/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,30,33,34);1-2H3/b19-6-;.
What are the key properties of 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane has a molecular weight of 541.48 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is sourced from PubChem (CID 155720432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).