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2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane

C22H31ClN6O — CID 142498492

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
SMILESCC.CC.CC.COc1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C16H13ClN6O.3C2H6/c1-24-12-5-2-4-11(8-12)22-9-14(18-10-22)19-15-13-6-3-7-23(13)21-16(17)20-15;3*1-2/h2-10H,1H3,(H,19,20,21);3*1-2H3
InChIKeyUQPUHVXCVQEZIX-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.40
Rot. Bonds4

About 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane

2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane (PubChem CID 142498492) has the molecular formula C22H31ClN6O and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane.

Molecular Properties

Compound Name2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
PubChem CID142498492
Molecular FormulaC22H31ClN6O
Molecular Weight430.98 g/mol
Exact Mass430.22
IUPAC Name2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane
SMILESCC.CC.CC.COc1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1
InChIInChI=1S/C16H13ClN6O.3C2H6/c1-24-12-5-2-4-11(8-12)22-9-14(18-10-22)19-15-13-6-3-7-23(13)21-16(17)20-15;3*1-2/h2-10H,1H3,(H,19,20,21);3*1-2H3
InChIKeyUQPUHVXCVQEZIX-UHFFFAOYSA-N
XLogP6.40
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
The IUPAC name of 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane (CID 142498492) is 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane.
What is the SMILES notation for 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
The canonical SMILES for 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane is CC.CC.CC.COc1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.
What is the InChIKey of 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
The InChIKey is UQPUHVXCVQEZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O.3C2H6/c1-24-12-5-2-4-11(8-12)22-9-14(18-10-22)19-15-13-6-3-7-23(13)21-16(17)20-15;3*1-2/h2-10H,1H3,(H,19,20,21);3*1-2H3.
What are the key properties of 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane?
2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane has a molecular weight of 430.98 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-methoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;ethane is sourced from PubChem (CID 142498492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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