6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one

C23H21ClN4O4 — CID 45278977

IUPAC6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCC(O)C1CC1
InChIInChI=1S/C23H21ClN4O4/c1-31-21-10-17(8-9-20(21)32-12-19(29)15-2-3-15)27-13-25-28-11-18(26-22(28)23(27)30)14-4-6-16(24)7-5-14/h4-11,13,15,19,29H,2-3,12H2,1H3
InChIKeyNGHQAEQUCRYTTM-UHFFFAOYSA-N
MW452.90 g/mol
LogP3.36
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one

6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 45278977) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one
PubChem CID45278977
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCC(O)C1CC1
InChIInChI=1S/C23H21ClN4O4/c1-31-21-10-17(8-9-20(21)32-12-19(29)15-2-3-15)27-13-25-28-11-18(26-22(28)23(27)30)14-4-6-16(24)7-5-14/h4-11,13,15,19,29H,2-3,12H2,1H3
InChIKeyNGHQAEQUCRYTTM-UHFFFAOYSA-N
XLogP3.36
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 45279867
CID 45279405
CID 45279405
CID 53118025
CID 53118025
CID 53118073
CID 53118073
CID 53118080
CID 53118080
CID 53118107
CID 53118107
CID 45279406
CID 45279406
CID 58423444
CID 58423444

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one (CID 45278977) is 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one is COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)nc3c2=O)ccc1OCC(O)C1CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NGHQAEQUCRYTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-31-21-10-17(8-9-20(21)32-12-19(29)15-2-3-15)27-13-25-28-11-18(26-22(28)23(27)30)14-4-6-16(24)7-5-14/h4-11,13,15,19,29H,2-3,12H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one?
6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 452.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 45278977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).