4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one

C13H13N7O2 — CID 10590248

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one
SMILESCc1[nH]c(=O)[nH]c1C(=O)c1ccc(Nc2n[nH]c(N)n2)cc1
InChIInChI=1S/C13H13N7O2/c1-6-9(17-13(22)15-6)10(21)7-2-4-8(5-3-7)16-12-18-11(14)19-20-12/h2-5H,1H3,(H2,15,17,22)(H4,14,16,18,19,20)
InChIKeyKQEDWMWYXWPFRY-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.69
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one (PubChem CID 10590248) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one
PubChem CID10590248
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one
SMILESCc1[nH]c(=O)[nH]c1C(=O)c1ccc(Nc2n[nH]c(N)n2)cc1
InChIInChI=1S/C13H13N7O2/c1-6-9(17-13(22)15-6)10(21)7-2-4-8(5-3-7)16-12-18-11(14)19-20-12/h2-5H,1H3,(H2,15,17,22)(H4,14,16,18,19,20)
InChIKeyKQEDWMWYXWPFRY-UHFFFAOYSA-N
XLogP0.69
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one (CID 10590248) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one is Cc1[nH]c(=O)[nH]c1C(=O)c1ccc(Nc2n[nH]c(N)n2)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one?
The InChIKey is KQEDWMWYXWPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c1-6-9(17-13(22)15-6)10(21)7-2-4-8(5-3-7)16-12-18-11(14)19-20-12/h2-5H,1H3,(H2,15,17,22)(H4,14,16,18,19,20).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one has a molecular weight of 299.29 g/mol, XLogP of 0.69, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]-5-methyl-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 10590248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).