4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

C19H22ClN5O — CID 131917625

IUPAC4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
SMILESCCc1nc(-c2cc(CC(C)C)[nH]c(=O)n2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C19H22ClN5O/c1-4-17-23-18(16-10-14(9-12(2)3)21-19(26)22-16)25(24-17)11-13-7-5-6-8-15(13)20/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22,26)
InChIKeyPRXHYMQONXXXNR-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.49
Rot. Bonds6

About 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one

4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (PubChem CID 131917625) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
PubChem CID131917625
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
SMILESCCc1nc(-c2cc(CC(C)C)[nH]c(=O)n2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C19H22ClN5O/c1-4-17-23-18(16-10-14(9-12(2)3)21-19(26)22-16)25(24-17)11-13-7-5-6-8-15(13)20/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22,26)
InChIKeyPRXHYMQONXXXNR-UHFFFAOYSA-N
XLogP3.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one with MolForge

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Related Compounds

12-Benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
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1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
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CID 136104188
N-(3-chlorobenzyl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea
CID 46984535
2-[(2-Chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-amine
CID 63276506
2-[(2-Chlorophenyl)methyl]-5-propyl-1,2,4-triazol-3-amine
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CID 162403535
7-(2-Chlorophenyl)-5-(4-fluorophenyl)-2-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one (CID 131917625) is 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is CCc1nc(-c2cc(CC(C)C)[nH]c(=O)n2)n(Cc2ccccc2Cl)n1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
The InChIKey is PRXHYMQONXXXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-4-17-23-18(16-10-14(9-12(2)3)21-19(26)22-16)25(24-17)11-13-7-5-6-8-15(13)20/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22,26).
What are the key properties of 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one?
4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one has a molecular weight of 371.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 131917625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).