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

C22H16ClN5O3 — CID 156644655

IUPAC2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2ncc(C)cc2c1
InChIInChI=1S/C22H16ClN5O3/c1-3-13-7-15(28-22(30)26-21(29)19(10-24)27-28)9-17(23)20(13)31-16-4-5-18-14(8-16)6-12(2)11-25-18/h4-9,11H,3H2,1-2H3,(H,26,29,30)
InChIKeyDNHMXGIHRUEYEJ-UHFFFAOYSA-N
MW433.86 g/mol
LogP3.66
Rot. Bonds4

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

2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 156644655) has the molecular formula C22H16ClN5O3 and a molecular weight of 433.86 g/mol. Its IUPAC name is 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID156644655
Molecular FormulaC22H16ClN5O3
Molecular Weight433.86 g/mol
Exact Mass433.09
IUPAC Name2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2ncc(C)cc2c1
InChIInChI=1S/C22H16ClN5O3/c1-3-13-7-15(28-22(30)26-21(29)19(10-24)27-28)9-17(23)20(13)31-16-4-5-18-14(8-16)6-12(2)11-25-18/h4-9,11H,3H2,1-2H3,(H,26,29,30)
InChIKeyDNHMXGIHRUEYEJ-UHFFFAOYSA-N
XLogP3.66
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

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Related Compounds

2-[3-chloro-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847924
2-[3,5-dichloro-4-[[3-(1,1,1-trifluoropropan-2-yl)-1H-indol-5-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155269003
2-[3-Butyl-5-chloro-4-[(4-methyl-5-phenylmethoxy-2-pyridinyl)oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione
CID 166661834
2-[3-chloro-5-methyl-4-[[1,4,4-trimethyl-1-(trifluoromethyl)-3,9-dihydro-2H-pyrido[3,4-b]indol-6-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167477326
6-Amino-2-[3,5-dichloro-4-[2-(4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966426
6-Amino-2-[3,5-dichloro-4-[2-(5-fluoro-2-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966439
6-Amino-2-[3,5-dichloro-4-[2-(2-fluoro-4-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966446
6-Amino-2-[3,5-dichloro-4-[4-methyl-2-[2-(trifluoromethyl)-4-pyridinyl]quinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966456
6-Amino-2-[3,5-dichloro-4-[2-(6-fluoro-3-pyridinyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966461
6-Amino-2-[3,5-dichloro-4-[2-(3-chloro-5-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966465
6-Amino-2-[3,5-dichloro-4-[2-(3,5-dichloro-4-fluorophenyl)-4-methylquinolin-6-yl]oxyphenyl]-1,2,4-triazine-3,5-dione
CID 168966471
2-[3,5-Dichloro-4-[4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-6-yl]oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 169720478

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 156644655) is 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CCc1cc(-n2nc(C#N)c(=O)[nH]c2=O)cc(Cl)c1Oc1ccc2ncc(C)cc2c1.
What is the InChIKey of 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is DNHMXGIHRUEYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3/c1-3-13-7-15(28-22(30)26-21(29)19(10-24)27-28)9-17(23)20(13)31-16-4-5-18-14(8-16)6-12(2)11-25-18/h4-9,11H,3H2,1-2H3,(H,26,29,30).
What are the key properties of 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 433.86 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-ethyl-4-(3-methylquinolin-6-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 156644655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).