2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24ClN3OS — CID 25115056

IUPAC2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(SC)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C20H24ClN3OS/c1-6-13(7-2)16-10-12(3)24-18(16)20(25)23(4)19(22-24)15-9-8-14(26-5)11-17(15)21/h8-11,13H,6-7H2,1-5H3
InChIKeyNTKCTJKCVLCPHK-UHFFFAOYSA-N
MW389.95 g/mol
LogP5.29
Rot. Bonds5

About 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 25115056) has the molecular formula C20H24ClN3OS and a molecular weight of 389.95 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID25115056
Molecular FormulaC20H24ClN3OS
Molecular Weight389.95 g/mol
Exact Mass389.13
IUPAC Name2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(SC)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C20H24ClN3OS/c1-6-13(7-2)16-10-12(3)24-18(16)20(25)23(4)19(22-24)15-9-8-14(26-5)11-17(15)21/h8-11,13H,6-7H2,1-5H3
InChIKeyNTKCTJKCVLCPHK-UHFFFAOYSA-N
XLogP5.29
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 25115056) is 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(SC)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NTKCTJKCVLCPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3OS/c1-6-13(7-2)16-10-12(3)24-18(16)20(25)23(4)19(22-24)15-9-8-14(26-5)11-17(15)21/h8-11,13H,6-7H2,1-5H3.
What are the key properties of 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 389.95 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfanylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 25115056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).