2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione

C22H22Cl2N4O3 — CID 163293475

IUPAC2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione
SMILESC=C1C=CC(Oc2c(Cl)cc(-n3nc(C(C)C)c(=O)[nH]c3=O)cc2Cl)=C2CCC(C)N12
InChIInChI=1S/C22H22Cl2N4O3/c1-11(2)19-21(29)25-22(30)28(26-19)14-9-15(23)20(16(24)10-14)31-18-8-6-13(4)27-12(3)5-7-17(18)27/h6,8-12H,4-5,7H2,1-3H3,(H,25,29,30)
InChIKeyPNJLLYUKHFLSIT-UHFFFAOYSA-N
MW461.35 g/mol
LogP4.51
Rot. Bonds4

About 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione (PubChem CID 163293475) has the molecular formula C22H22Cl2N4O3 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione
PubChem CID163293475
Molecular FormulaC22H22Cl2N4O3
Molecular Weight461.35 g/mol
Exact Mass460.11
IUPAC Name2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione
SMILESC=C1C=CC(Oc2c(Cl)cc(-n3nc(C(C)C)c(=O)[nH]c3=O)cc2Cl)=C2CCC(C)N12
InChIInChI=1S/C22H22Cl2N4O3/c1-11(2)19-21(29)25-22(30)28(26-19)14-9-15(23)20(16(24)10-14)31-18-8-6-13(4)27-12(3)5-7-17(18)27/h6,8-12H,4-5,7H2,1-3H3,(H,25,29,30)
InChIKeyPNJLLYUKHFLSIT-UHFFFAOYSA-N
XLogP4.51
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione (CID 163293475) is 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione is C=C1C=CC(Oc2c(Cl)cc(-n3nc(C(C)C)c(=O)[nH]c3=O)cc2Cl)=C2CCC(C)N12.
What is the InChIKey of 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione?
The InChIKey is PNJLLYUKHFLSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-11(2)19-21(29)25-22(30)28(26-19)14-9-15(23)20(16(24)10-14)31-18-8-6-13(4)27-12(3)5-7-17(18)27/h6,8-12H,4-5,7H2,1-3H3,(H,25,29,30).
What are the key properties of 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione has a molecular weight of 461.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(3-methyl-5-methylidene-2,3-dihydro-1H-indolizin-8-yl)oxy]phenyl]-6-propan-2-yl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 163293475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).