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1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea

C16H18N6O2 — CID 131842016

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

IUPAC1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea
SMILESCCc1nc2nc(C)[nH]n2c(=O)c1NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C16H18N6O2/c1-4-12-13(14(23)22-15(19-12)17-10(3)21-22)20-16(24)18-11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,17,19,21)(H2,18,20,24)
InChIKeyBHRZXTXMMBYWDU-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.24
Rot. Bonds3

About 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea

1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea (PubChem CID 131842016) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea
PubChem CID131842016
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea
SMILESCCc1nc2nc(C)[nH]n2c(=O)c1NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C16H18N6O2/c1-4-12-13(14(23)22-15(19-12)17-10(3)21-22)20-16(24)18-11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,17,19,21)(H2,18,20,24)
InChIKeyBHRZXTXMMBYWDU-UHFFFAOYSA-N
XLogP2.24
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea (CID 131842016) is 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea is CCc1nc2nc(C)[nH]n2c(=O)c1NC(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea?
The InChIKey is BHRZXTXMMBYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-4-12-13(14(23)22-15(19-12)17-10(3)21-22)20-16(24)18-11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,17,19,21)(H2,18,20,24).
What are the key properties of 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea?
1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea has a molecular weight of 326.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 131842016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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