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

C18H20ClN3O — CID 68530667

IUPAC2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(Cl)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1C
InChIInChI=1S/C18H20ClN3O/c1-10(2)15-9-12(4)22-16(15)18(23)21(5)17(20-22)14-7-6-13(19)8-11(14)3/h6-10H,1-5H3
InChIKeyWZZFCFBHENSWCR-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.09
Rot. Bonds2

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

2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68530667) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68530667
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1cc(Cl)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1C
InChIInChI=1S/C18H20ClN3O/c1-10(2)15-9-12(4)22-16(15)18(23)21(5)17(20-22)14-7-6-13(19)8-11(14)3/h6-10H,1-5H3
InChIKeyWZZFCFBHENSWCR-UHFFFAOYSA-N
XLogP4.09
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68530667) is 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1cc(Cl)ccc1-c1nn2c(C)cc(C(C)C)c2c(=O)n1C.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WZZFCFBHENSWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-10(2)15-9-12(4)22-16(15)18(23)21(5)17(20-22)14-7-6-13(19)8-11(14)3/h6-10H,1-5H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 329.83 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68530667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).