N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide

C22H23N7O2 — CID 127035805

IUPACN-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H23N7O2/c30-18(14-15-8-3-1-4-9-15)24-21-26-20(23-16-10-5-2-6-11-16)27-22-25-19(28-29(21)22)17-12-7-13-31-17/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H2,23,24,25,26,27,28,30)
InChIKeyFLEMRKBTYOJIRL-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.71
Rot. Bonds6

About N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide

N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide (PubChem CID 127035805) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide
PubChem CID127035805
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H23N7O2/c30-18(14-15-8-3-1-4-9-15)24-21-26-20(23-16-10-5-2-6-11-16)27-22-25-19(28-29(21)22)17-12-7-13-31-17/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H2,23,24,25,26,27,28,30)
InChIKeyFLEMRKBTYOJIRL-UHFFFAOYSA-N
XLogP3.71
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide?
The IUPAC name of N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide (CID 127035805) is N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide?
The InChIKey is FLEMRKBTYOJIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c30-18(14-15-8-3-1-4-9-15)24-21-26-20(23-16-10-5-2-6-11-16)27-22-25-19(28-29(21)22)17-12-7-13-31-17/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2,(H2,23,24,25,26,27,28,30).
What are the key properties of N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide?
N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide has a molecular weight of 417.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclohexylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-2-phenylacetamide is sourced from PubChem (CID 127035805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).