5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H13ClN4O — CID 95923512

IUPAC5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCc1c(C)nc(-c2cccc(Cl)c2)n2c(=O)[nH]nc12
InChIInChI=1S/C14H13ClN4O/c1-3-11-8(2)16-12(9-5-4-6-10(15)7-9)19-13(11)17-18-14(19)20/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyAHEKRAUXYGYHRR-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.61
Rot. Bonds2

About 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95923512) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95923512
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCc1c(C)nc(-c2cccc(Cl)c2)n2c(=O)[nH]nc12
InChIInChI=1S/C14H13ClN4O/c1-3-11-8(2)16-12(9-5-4-6-10(15)7-9)19-13(11)17-18-14(19)20/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyAHEKRAUXYGYHRR-UHFFFAOYSA-N
XLogP2.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-ethyl-7-methyl-5-pyridin-4-yl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076802
3-(3-chlorophenyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one
CID 117142187
2-(3-chlorophenyl)-3,5,6-trimethylpyrimidin-4-one
CID 123522555
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
CID 25098370
4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136692221
4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50968926
2-(3-chlorophenyl)-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 784601
4-[4-(3-chlorophenoxy)phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90023914
2-(3-chlorophenyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 10540006
2-(4-chlorophenyl)-6-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 761950
3-(3-chlorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135957060

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95923512) is 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCc1c(C)nc(-c2cccc(Cl)c2)n2c(=O)[nH]nc12.
What is the InChIKey of 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is AHEKRAUXYGYHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-3-11-8(2)16-12(9-5-4-6-10(15)7-9)19-13(11)17-18-14(19)20/h4-7H,3H2,1-2H3,(H,18,20).
What are the key properties of 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 288.74 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-8-ethyl-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95923512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).