2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

C23H23ClN6O3 — CID 156644703

IUPAC2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.Cc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2ncn(C(C)C)c2c1
InChIInChI=1S/C21H17ClN6O3.C2H6/c1-11(2)27-10-24-16-5-4-14(8-18(16)27)31-19-12(3)6-13(7-15(19)22)28-21(30)25-20(29)17(9-23)26-28;1-2/h4-8,10-11H,1-3H3,(H,25,29,30);1-2H3
InChIKeyHDYZBAUDPZGQRP-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.50
Rot. Bonds4

About 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane

2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane (PubChem CID 156644703) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.

Molecular Properties

Compound Name2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
PubChem CID156644703
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
SMILESCC.Cc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2ncn(C(C)C)c2c1
InChIInChI=1S/C21H17ClN6O3.C2H6/c1-11(2)27-10-24-16-5-4-14(8-18(16)27)31-19-12(3)6-13(7-15(19)22)28-21(30)25-20(29)17(9-23)26-28;1-2/h4-8,10-11H,1-3H3,(H,25,29,30);1-2H3
InChIKeyHDYZBAUDPZGQRP-UHFFFAOYSA-N
XLogP4.50
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169281432
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-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-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288
2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169281430
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-[(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-[[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-[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-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-[(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
2,2-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The IUPAC name of 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) is 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane.
What is the SMILES notation for 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The canonical SMILES for 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is CC.Cc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2ncn(C(C)C)c2c1.
What is the InChIKey of 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
The InChIKey is HDYZBAUDPZGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3.C2H6/c1-11(2)27-10-24-16-5-4-14(8-18(16)27)31-19-12(3)6-13(7-15(19)22)28-21(30)25-20(29)17(9-23)26-28;1-2/h4-8,10-11H,1-3H3,(H,25,29,30);1-2H3.
What are the key properties of 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane?
2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane has a molecular weight of 466.93 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane is sourced from PubChem (CID 156644703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).