6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one

C8H8ClN5O — CID 130559419

IUPAC6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCn1cncn1
InChIInChI=1S/C8H8ClN5O/c9-7-3-8(15)13(6-11-7)1-2-14-5-10-4-12-14/h3-6H,1-2H2
InChIKeyACPRCWNDMRRTEB-UHFFFAOYSA-N
MW225.64 g/mol
LogP0.19
Rot. Bonds3

About 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one

6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one (PubChem CID 130559419) has the molecular formula C8H8ClN5O and a molecular weight of 225.64 g/mol. Its IUPAC name is 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one
PubChem CID130559419
Molecular FormulaC8H8ClN5O
Molecular Weight225.64 g/mol
Exact Mass225.04
IUPAC Name6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCn1cncn1
InChIInChI=1S/C8H8ClN5O/c9-7-3-8(15)13(6-11-7)1-2-14-5-10-4-12-14/h3-6H,1-2H2
InChIKeyACPRCWNDMRRTEB-UHFFFAOYSA-N
XLogP0.19
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one (CID 130559419) is 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CCn1cncn1.
What is the InChIKey of 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one?
The InChIKey is ACPRCWNDMRRTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN5O/c9-7-3-8(15)13(6-11-7)1-2-14-5-10-4-12-14/h3-6H,1-2H2.
What are the key properties of 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one?
6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one has a molecular weight of 225.64 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 130559419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).