3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide

C20H18ClN5O — CID 90034916

IUPAC3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-c1cc(-c2ncnn3cccc23)n(C)c1C(N)=O
InChIInChI=1S/C20H18ClN5O/c1-3-12-6-7-13(21)9-14(12)15-10-17(25(2)19(15)20(22)27)18-16-5-4-8-26(16)24-11-23-18/h4-11H,3H2,1-2H3,(H2,22,27)
InChIKeyULKUIBRCKHAJRL-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.72
Rot. Bonds4

About 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide

3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide (PubChem CID 90034916) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
PubChem CID90034916
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-c1cc(-c2ncnn3cccc23)n(C)c1C(N)=O
InChIInChI=1S/C20H18ClN5O/c1-3-12-6-7-13(21)9-14(12)15-10-17(25(2)19(15)20(22)27)18-16-5-4-8-26(16)24-11-23-18/h4-11H,3H2,1-2H3,(H2,22,27)
InChIKeyULKUIBRCKHAJRL-UHFFFAOYSA-N
XLogP3.72
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The IUPAC name of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide (CID 90034916) is 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide.
What is the SMILES notation for 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The canonical SMILES for 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide is CCc1ccc(Cl)cc1-c1cc(-c2ncnn3cccc23)n(C)c1C(N)=O.
What is the InChIKey of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The InChIKey is ULKUIBRCKHAJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-3-12-6-7-13(21)9-14(12)15-10-17(25(2)19(15)20(22)27)18-16-5-4-8-26(16)24-11-23-18/h4-11H,3H2,1-2H3,(H2,22,27).
What are the key properties of 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylphenyl)-1-methyl-5-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide is sourced from PubChem (CID 90034916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).