5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C23H32N4O4S — CID 135584996

IUPAC5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCOc1ccc(S(=O)(=O)C(CC)CC)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C23H32N4O4S/c1-6-10-20-24-15(5)21-23(28)25-22(26-27(20)21)18-14-17(11-12-19(18)31-13-7-2)32(29,30)16(8-3)9-4/h11-12,14,16H,6-10,13H2,1-5H3,(H,25,26,28)
InChIKeyIUVVXDMNAILPDC-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.10
Rot. Bonds10

About 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135584996) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135584996
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCOc1ccc(S(=O)(=O)C(CC)CC)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C23H32N4O4S/c1-6-10-20-24-15(5)21-23(28)25-22(26-27(20)21)18-14-17(11-12-19(18)31-13-7-2)32(29,30)16(8-3)9-4/h11-12,14,16H,6-10,13H2,1-5H3,(H,25,26,28)
InChIKeyIUVVXDMNAILPDC-UHFFFAOYSA-N
XLogP4.10
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135584996) is 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCOc1ccc(S(=O)(=O)C(CC)CC)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is IUVVXDMNAILPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-6-10-20-24-15(5)21-23(28)25-22(26-27(20)21)18-14-17(11-12-19(18)31-13-7-2)32(29,30)16(8-3)9-4/h11-12,14,16H,6-10,13H2,1-5H3,(H,25,26,28).
What are the key properties of 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 460.60 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-pentan-3-ylsulfonyl-2-propoxyphenyl)-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135584996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).