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

C20H18ClN5O — CID 136634297

IUPAC3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1Cc1cc(-c2ncnn3cccc23)[nH]c1C(N)=O
InChIInChI=1S/C20H18ClN5O/c1-2-12-5-6-15(21)9-13(12)8-14-10-16(25-18(14)20(22)27)19-17-4-3-7-26(17)24-11-23-19/h3-7,9-11,25H,2,8H2,1H3,(H2,22,27)
InChIKeyVYULJAYXRAVCQD-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.63
Rot. Bonds5

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

3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide (PubChem CID 136634297) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide
PubChem CID136634297
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide
SMILESCCc1ccc(Cl)cc1Cc1cc(-c2ncnn3cccc23)[nH]c1C(N)=O
InChIInChI=1S/C20H18ClN5O/c1-2-12-5-6-15(21)9-13(12)8-14-10-16(25-18(14)20(22)27)19-17-4-3-7-26(17)24-11-23-19/h3-7,9-11,25H,2,8H2,1H3,(H2,22,27)
InChIKeyVYULJAYXRAVCQD-UHFFFAOYSA-N
XLogP3.63
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide (CID 136634297) is 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide is CCc1ccc(Cl)cc1Cc1cc(-c2ncnn3cccc23)[nH]c1C(N)=O.
What is the InChIKey of 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide?
The InChIKey is VYULJAYXRAVCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-2-12-5-6-15(21)9-13(12)8-14-10-16(25-18(14)20(22)27)19-17-4-3-7-26(17)24-11-23-19/h3-7,9-11,25H,2,8H2,1H3,(H2,22,27).
What are the key properties of 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide?
3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethylphenyl)methyl]-5-pyrrolo[2,1-f][1,2,4]triazin-4-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 136634297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).