2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C28H34N4O4 — CID 135824737

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1cc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C28H34N4O4/c1-5-36-24-16-21(14-15-23(24)35-4)17-25-30-28(34)26-18(2)29-27(32(26)31-25)22(19(3)33)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-16,19,22,33H,5,9,12-13,17H2,1-4H3,(H,30,31,34)
InChIKeyBRVLWZAAASBMGA-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.21
Rot. Bonds11

About 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135824737) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135824737
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1cc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C28H34N4O4/c1-5-36-24-16-21(14-15-23(24)35-4)17-25-30-28(34)26-18(2)29-27(32(26)31-25)22(19(3)33)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-16,19,22,33H,5,9,12-13,17H2,1-4H3,(H,30,31,34)
InChIKeyBRVLWZAAASBMGA-UHFFFAOYSA-N
XLogP4.21
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135824737) is 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1cc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is BRVLWZAAASBMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-5-36-24-16-21(14-15-23(24)35-4)17-25-30-28(34)26-18(2)29-27(32(26)31-25)22(19(3)33)13-9-12-20-10-7-6-8-11-20/h6-8,10-11,14-16,19,22,33H,5,9,12-13,17H2,1-4H3,(H,30,31,34).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 490.60 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135824737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).