2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C17H10Cl2N4O4 — CID 164913289

IUPAC2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C17H10Cl2N4O4/c1-8-4-10(2-3-14(8)24)27-15-11(18)5-9(6-12(15)19)23-17(26)21-16(25)13(7-20)22-23/h2-6,24H,1H3,(H,21,25,26)/i1D
InChIKeyOYRDIQMTUZTOQI-MICDWDOJSA-N
MW406.20 g/mol
LogP2.91
Rot. Bonds4

About 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 164913289) has the molecular formula C17H10Cl2N4O4 and a molecular weight of 406.20 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID164913289
Molecular FormulaC17H10Cl2N4O4
Molecular Weight406.20 g/mol
Exact Mass405.01
IUPAC Name2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILES[2H]Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C17H10Cl2N4O4/c1-8-4-10(2-3-14(8)24)27-15-11(18)5-9(6-12(15)19)23-17(26)21-16(25)13(7-20)22-23/h2-6,24H,1H3,(H,21,25,26)/i1D
InChIKeyOYRDIQMTUZTOQI-MICDWDOJSA-N
XLogP2.91
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3,5-dichloro-4-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-hydroxypyrimidin-2-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169021755
2-[3,5-dichloro-4-[(4,4-dimethyl-1,2,3,9-tetrahydropyrido[3,4-b]indol-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477295
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-[[6-oxo-1-(1,1,3-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 175460483
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
2,2-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
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-[(5-oxo-2-propan-2-yl-1H-pyrazol-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162212538
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-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 164913289) is 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is [2H]Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is OYRDIQMTUZTOQI-MICDWDOJSA-N. The full InChI is InChI=1S/C17H10Cl2N4O4/c1-8-4-10(2-3-14(8)24)27-15-11(18)5-9(6-12(15)19)23-17(26)21-16(25)13(7-20)22-23/h2-6,24H,1H3,(H,21,25,26)/i1D.
What are the key properties of 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 406.20 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 164913289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).