1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea

C18H18N8O2 — CID 46885588

IUPAC1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C18H18N8O2/c1-11-6-8-12(9-7-11)19-18(27)23-17-22-15(25(2)3)21-16-20-14(24-26(16)17)13-5-4-10-28-13/h4-10H,1-3H3,(H2,19,20,21,22,23,24,27)
InChIKeyQPLYILIGJGWUDW-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.80
Rot. Bonds4

About 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea

1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea (PubChem CID 46885588) has the molecular formula C18H18N8O2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea
PubChem CID46885588
Molecular FormulaC18H18N8O2
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C18H18N8O2/c1-11-6-8-12(9-7-11)19-18(27)23-17-22-15(25(2)3)21-16-20-14(24-26(16)17)13-5-4-10-28-13/h4-10H,1-3H3,(H2,19,20,21,22,23,24,27)
InChIKeyQPLYILIGJGWUDW-UHFFFAOYSA-N
XLogP2.80
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea (CID 46885588) is 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea?
The InChIKey is QPLYILIGJGWUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2/c1-11-6-8-12(9-7-11)19-18(27)23-17-22-15(25(2)3)21-16-20-14(24-26(16)17)13-5-4-10-28-13/h4-10H,1-3H3,(H2,19,20,21,22,23,24,27).
What are the key properties of 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea?
1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea has a molecular weight of 378.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 46885588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).