ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate

C15H12ClN5O3 — CID 137135843

IUPACethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cn2)nn1
InChIInChI=1S/C15H12ClN5O3/c1-2-24-15(23)12-7-21(20-19-12)13-4-3-9(16)5-10(13)11-6-14(22)18-8-17-11/h3-8H,2H2,1H3,(H,17,18,22)
InChIKeyKNCRFMAOSNQURX-UHFFFAOYSA-N
MW345.75 g/mol
LogP1.85
Rot. Bonds4

About ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate

ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate (PubChem CID 137135843) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
PubChem CID137135843
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC Nameethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cn2)nn1
InChIInChI=1S/C15H12ClN5O3/c1-2-24-15(23)12-7-21(20-19-12)13-4-3-9(16)5-10(13)11-6-14(22)18-8-17-11/h3-8H,2H2,1H3,(H,17,18,22)
InChIKeyKNCRFMAOSNQURX-UHFFFAOYSA-N
XLogP1.85
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136947813
4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969577
ethyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241367
4-(5-chloro-2-fluorophenyl)-1H-pyrimidin-6-one
CID 136969559
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457
diethyl but-2-ynedioate;ethyl 6-oxo-1H-pyrimidine-4-carboxylate
CID 157116120
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969573
1-[4-chloro-2-(2-methoxy-4-pyridinyl)phenyl]triazole-4-carboxamide
CID 171779048
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
ethyl 1-(4-methyl-2-pyridinyl)triazole-4-carboxylate
CID 15459344

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate (CID 137135843) is ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cn2)nn1.
What is the InChIKey of ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate?
The InChIKey is KNCRFMAOSNQURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c1-2-24-15(23)12-7-21(20-19-12)13-4-3-9(16)5-10(13)11-6-14(22)18-8-17-11/h3-8H,2H2,1H3,(H,17,18,22).
What are the key properties of ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate?
ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate has a molecular weight of 345.75 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 137135843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).