2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C21H18N6O3 — CID 169281432

IUPAC2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(C)c1Oc1ccc2ncn(C)c2c1
InChIInChI=1S/C21H18N6O3/c1-4-13-8-14(27-21(29)24-20(28)17(10-22)25-27)7-12(2)19(13)30-15-5-6-16-18(9-15)26(3)11-23-16/h5-9,11H,4H2,1-3H3,(H,24,28,29)
InChIKeyYRTHNPFEWFJWQW-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.34
Rot. Bonds4

About 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 169281432) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID169281432
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(C)c1Oc1ccc2ncn(C)c2c1
InChIInChI=1S/C21H18N6O3/c1-4-13-8-14(27-21(29)24-20(28)17(10-22)25-27)7-12(2)19(13)30-15-5-6-16-18(9-15)26(3)11-23-16/h5-9,11H,4H2,1-3H3,(H,24,28,29)
InChIKeyYRTHNPFEWFJWQW-UHFFFAOYSA-N
XLogP2.34
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3,5-dimethoxy-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169281430
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-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-[3-bromo-5-methyl-4-(4-methyl-2-phenylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 175907127
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-[3,5-dichloro-4-[3-(deuteriomethyl)-4-hydroxyphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 164913289
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-[[2-(2-ethoxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 170047071
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-[3-[(Z)-1-cyclopentylbut-1-enyl]-4-methylphenoxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethane
CID 155720432
2-[3,5-dibromo-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166132177

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 169281432) is 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(C)c1Oc1ccc2ncn(C)c2c1.
What is the InChIKey of 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is YRTHNPFEWFJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-4-13-8-14(27-21(29)24-20(28)17(10-22)25-27)7-12(2)19(13)30-15-5-6-16-18(9-15)26(3)11-23-16/h5-9,11H,4H2,1-3H3,(H,24,28,29).
What are the key properties of 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 402.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-methyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 169281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).