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

C22H28ClN5O2 — CID 78147727

IUPAC2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(Cl)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H28ClN5O2/c1-14-11-27(12-15-2-4-17(23)5-3-15)13-18(14)20-25-22(29)19-10-24-21(28(19)26-20)16-6-8-30-9-7-16/h2-5,10,14,16,18,20,26H,6-9,11-13H2,1H3,(H,25,29)
InChIKeyHMISWPWDXPPNKZ-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.81
Rot. Bonds4

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

2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147727) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147727
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccc(Cl)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1
InChIInChI=1S/C22H28ClN5O2/c1-14-11-27(12-15-2-4-17(23)5-3-15)13-18(14)20-25-22(29)19-10-24-21(28(19)26-20)16-6-8-30-9-7-16/h2-5,10,14,16,18,20,26H,6-9,11-13H2,1H3,(H,25,29)
InChIKeyHMISWPWDXPPNKZ-UHFFFAOYSA-N
XLogP2.81
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147727) is 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccc(Cl)cc2)CC1C1NC(=O)c2cnc(C3CCOCC3)n2N1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HMISWPWDXPPNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-14-11-27(12-15-2-4-17(23)5-3-15)13-18(14)20-25-22(29)19-10-24-21(28(19)26-20)16-6-8-30-9-7-16/h2-5,10,14,16,18,20,26H,6-9,11-13H2,1H3,(H,25,29).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 429.95 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).