2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide

C13H11ClN6O2 — CID 7475997

IUPAC2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H11ClN6O2/c1-15-10(21)6-19-7-16-12-11(13(19)22)17-18-20(12)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,21)
InChIKeyPABVAPAAVMWGNP-UHFFFAOYSA-N
MW318.72 g/mol
LogP0.38
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide

2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide (PubChem CID 7475997) has the molecular formula C13H11ClN6O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
PubChem CID7475997
Molecular FormulaC13H11ClN6O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C13H11ClN6O2/c1-15-10(21)6-19-7-16-12-11(13(19)22)17-18-20(12)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,21)
InChIKeyPABVAPAAVMWGNP-UHFFFAOYSA-N
XLogP0.38
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
CID 7476018
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7111190
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(2-fluorophenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869541
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 40865088
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide (CID 7475997) is 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide is CNC(=O)Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
The InChIKey is PABVAPAAVMWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O2/c1-15-10(21)6-19-7-16-12-11(13(19)22)17-18-20(12)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,21).
What are the key properties of 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide?
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide has a molecular weight of 318.72 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide is sourced from PubChem (CID 7475997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).