2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H25Cl2N5O2 — CID 136621702

IUPAC2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(Cl)cc2Cl)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H25Cl2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30)
InChIKeySEIHJPJCUAGTMW-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.85
Rot. Bonds4

About 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621702) has the molecular formula C22H25Cl2N5O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621702
Molecular FormulaC22H25Cl2N5O2
Molecular Weight462.38 g/mol
Exact Mass461.14
IUPAC Name2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(Cl)cc2Cl)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C22H25Cl2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30)
InChIKeySEIHJPJCUAGTMW-UHFFFAOYSA-N
XLogP3.85
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621702) is 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(Cl)cc2Cl)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is SEIHJPJCUAGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2/c1-13-10-28(11-15-2-3-16(23)8-18(15)24)12-17(13)20-26-22(30)19-9-25-21(29(19)27-20)14-4-6-31-7-5-14/h2-3,8-9,13-14,17H,4-7,10-12H2,1H3,(H,26,27,30).
What are the key properties of 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 462.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).