1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea

C22H18N8O2 — CID 127035626

IUPAC1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H18N8O2/c31-22(24-16-10-5-2-6-11-16)28-21-27-19(23-14-15-8-3-1-4-9-15)26-20-25-18(29-30(20)21)17-12-7-13-32-17/h1-13H,14H2,(H3,23,24,25,26,27,28,29,31)
InChIKeyBKGGNZPNCWNCBQ-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.04
Rot. Bonds6

About 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea

1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea (PubChem CID 127035626) has the molecular formula C22H18N8O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea
PubChem CID127035626
Molecular FormulaC22H18N8O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H18N8O2/c31-22(24-16-10-5-2-6-11-16)28-21-27-19(23-14-15-8-3-1-4-9-15)26-20-25-18(29-30(20)21)17-12-7-13-32-17/h1-13H,14H2,(H3,23,24,25,26,27,28,29,31)
InChIKeyBKGGNZPNCWNCBQ-UHFFFAOYSA-N
XLogP4.04
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea?
The IUPAC name of 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea (CID 127035626) is 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea?
The InChIKey is BKGGNZPNCWNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O2/c31-22(24-16-10-5-2-6-11-16)28-21-27-19(23-14-15-8-3-1-4-9-15)26-20-25-18(29-30(20)21)17-12-7-13-32-17/h1-13H,14H2,(H3,23,24,25,26,27,28,29,31).
What are the key properties of 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea?
1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea has a molecular weight of 426.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-phenylurea is sourced from PubChem (CID 127035626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).