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

C13H11ClN6O2 — CID 20959185

IUPAC1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN6O2/c1-7-10(11(21)20-12(17-7)15-6-16-20)19-13(22)18-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,15,16,17)(H2,18,19,22)
InChIKeyHYDKGADAAWBDCJ-UHFFFAOYSA-N
MW318.72 g/mol
LogP2.02
Rot. Bonds2

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

1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 20959185) has the molecular formula C13H11ClN6O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
PubChem CID20959185
Molecular FormulaC13H11ClN6O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
SMILESCc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN6O2/c1-7-10(11(21)20-12(17-7)15-6-16-20)19-13(22)18-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,15,16,17)(H2,18,19,22)
InChIKeyHYDKGADAAWBDCJ-UHFFFAOYSA-N
XLogP2.02
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(4-methylphenyl)urea
CID 22433690
N-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863875
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 18524440
1-(3-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
CID 46345299
2-bromo-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 3623957
3,4-dichloro-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzenesulfonamide
CID 126457132
N-(4-hydroxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 42569443
1-(2-chlorophenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
CID 50794914
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(phenylcarbamoylamino)phenyl]methyl]propanamide
CID 166188489
1-(2-ethyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-(3-methylphenyl)urea
CID 50795019
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 92612949
1-(4-chlorophenyl)-3-(2-methyl-4-pyridinyl)urea
CID 110755160

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea (CID 20959185) is 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea is Cc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?
The InChIKey is HYDKGADAAWBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O2/c1-7-10(11(21)20-12(17-7)15-6-16-20)19-13(22)18-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,15,16,17)(H2,18,19,22).
What are the key properties of 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea?
1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 318.72 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 20959185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).