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

C19H16ClN5O — CID 73057444

IUPAC1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIInChI=1S/C19H16ClN5O/c1-2-12-5-6-14(20)9-16(12)24-10-13(8-17(24)19(21)26)18-15-4-3-7-25(15)23-11-22-18/h3-11H,2H2,1H3,(H2,21,26)
InChIKeyWBGURWAKCQAEQW-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.50
Rot. Bonds4

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

1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide (PubChem CID 73057444) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
PubChem CID73057444
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIInChI=1S/C19H16ClN5O/c1-2-12-5-6-14(20)9-16(12)24-10-13(8-17(24)19(21)26)18-15-4-3-7-25(15)23-11-22-18/h3-11H,2H2,1H3,(H2,21,26)
InChIKeyWBGURWAKCQAEQW-UHFFFAOYSA-N
XLogP3.50
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The IUPAC name of 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide (CID 73057444) is 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The canonical SMILES for 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide is CCc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
The InChIKey is WBGURWAKCQAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-2-12-5-6-14(20)9-16(12)24-10-13(8-17(24)19(21)26)18-15-4-3-7-25(15)23-11-22-18/h3-11H,2H2,1H3,(H2,21,26).
What are the key properties of 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide?
1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazin-4-ylpyrrole-2-carboxamide is sourced from PubChem (CID 73057444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).