2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium

C16H8Cl2N5O3Y- — CID 164942915

IUPAC2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3c[c-]c(N)cc3)c(Cl)c2)c(=O)[nH]c1=O.[Y]
InChIInChI=1S/C16H8Cl2N5O3.Y/c17-11-5-9(23-16(25)21-15(24)13(7-19)22-23)6-12(18)14(11)26-10-3-1-8(20)2-4-10;/h1,3-6H,20H2,(H,21,24,25);/q-1;
InChIKeyDIFXLEGXQDPDAX-UHFFFAOYSA-N
MW478.08 g/mol
LogP2.27
Rot. Bonds3

About 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium

2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium (PubChem CID 164942915) has the molecular formula C16H8Cl2N5O3Y- and a molecular weight of 478.08 g/mol. Its IUPAC name is 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium.

Molecular Properties

Compound Name2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
PubChem CID164942915
Molecular FormulaC16H8Cl2N5O3Y-
Molecular Weight478.08 g/mol
Exact Mass476.91
IUPAC Name2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3c[c-]c(N)cc3)c(Cl)c2)c(=O)[nH]c1=O.[Y]
InChIInChI=1S/C16H8Cl2N5O3.Y/c17-11-5-9(23-16(25)21-15(24)13(7-19)22-23)6-12(18)14(11)26-10-3-1-8(20)2-4-10;/h1,3-6H,20H2,(H,21,24,25);/q-1;
InChIKeyDIFXLEGXQDPDAX-UHFFFAOYSA-N
XLogP2.27
TPSA126.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.08
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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-[[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-[[1-(furan-2-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167274111
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-[[2-(difluoromethoxymethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170047103
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-[3,5-dichloro-4-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170245506
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954
2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 156644655
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium?
The IUPAC name of 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium (CID 164942915) is 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium.
What is the SMILES notation for 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium?
The canonical SMILES for 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium is N#Cc1nn(-c2cc(Cl)c(Oc3c[c-]c(N)cc3)c(Cl)c2)c(=O)[nH]c1=O.[Y].
What is the InChIKey of 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium?
The InChIKey is DIFXLEGXQDPDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N5O3.Y/c17-11-5-9(23-16(25)21-15(24)13(7-19)22-23)6-12(18)14(11)26-10-3-1-8(20)2-4-10;/h1,3-6H,20H2,(H,21,24,25);/q-1;.
What are the key properties of 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium?
2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium has a molecular weight of 478.08 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobenzene-5-id-1-yl)oxy-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;yttrium is sourced from PubChem (CID 164942915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).