5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H17ClN6O — CID 51362877

IUPAC5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2nc(N3CCN(c4ccccc4)CC3)[nH]n12
InChIInChI=1S/C16H17ClN6O/c17-11-12-10-14(24)23-15(18-12)19-16(20-23)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h1-5,10H,6-9,11H2,(H,18,19,20)
InChIKeyUZZNJZBPDGZEGC-UHFFFAOYSA-N
MW344.81 g/mol
LogP1.48
Rot. Bonds3

About 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51362877) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51362877
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2nc(N3CCN(c4ccccc4)CC3)[nH]n12
InChIInChI=1S/C16H17ClN6O/c17-11-12-10-14(24)23-15(18-12)19-16(20-23)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h1-5,10H,6-9,11H2,(H,18,19,20)
InChIKeyUZZNJZBPDGZEGC-UHFFFAOYSA-N
XLogP1.48
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51362877) is 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2nc(N3CCN(c4ccccc4)CC3)[nH]n12.
What is the InChIKey of 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UZZNJZBPDGZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-11-12-10-14(24)23-15(18-12)19-16(20-23)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h1-5,10H,6-9,11H2,(H,18,19,20).
What are the key properties of 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 344.81 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-phenylpiperazin-1-yl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51362877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).