4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one

C14H11Cl2N5O2 — CID 167170017

IUPAC4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one
SMILESCOc1cn(C)c(=O)nc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIInChI=1S/C14H11Cl2N5O2/c1-20-6-11(23-2)13(17-14(20)22)9-5-8(15)3-4-10(9)21-7-12(16)18-19-21/h3-7H,1-2H3
InChIKeyXCIKAMZYBVJSGE-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.34
Rot. Bonds3

About 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one

4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one (PubChem CID 167170017) has the molecular formula C14H11Cl2N5O2 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one
PubChem CID167170017
Molecular FormulaC14H11Cl2N5O2
Molecular Weight352.18 g/mol
Exact Mass351.03
IUPAC Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one
SMILESCOc1cn(C)c(=O)nc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIInChI=1S/C14H11Cl2N5O2/c1-20-6-11(23-2)13(17-14(20)22)9-5-8(15)3-4-10(9)21-7-12(16)18-19-21/h3-7H,1-2H3
InChIKeyXCIKAMZYBVJSGE-UHFFFAOYSA-N
XLogP2.34
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one?
The IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one (CID 167170017) is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one is COc1cn(C)c(=O)nc1-c1cc(Cl)ccc1-n1cc(Cl)nn1.
What is the InChIKey of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one?
The InChIKey is XCIKAMZYBVJSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N5O2/c1-20-6-11(23-2)13(17-14(20)22)9-5-8(15)3-4-10(9)21-7-12(16)18-19-21/h3-7H,1-2H3.
What are the key properties of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one?
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one has a molecular weight of 352.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one is sourced from PubChem (CID 167170017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).