7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H14ClN5O — CID 66277079

IUPAC7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCc2cccc(CCl)c2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H14ClN5O/c1-9-17-12(6-13-18-19-14(21)20(9)13)16-8-11-4-2-3-10(5-11)7-15/h2-6,16H,7-8H2,1H3,(H,19,21)
InChIKeyIJEHIMBGBVPJLK-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.08
Rot. Bonds4

About 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66277079) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66277079
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCc2cccc(CCl)c2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H14ClN5O/c1-9-17-12(6-13-18-19-14(21)20(9)13)16-8-11-4-2-3-10(5-11)7-15/h2-6,16H,7-8H2,1H3,(H,19,21)
InChIKeyIJEHIMBGBVPJLK-UHFFFAOYSA-N
XLogP2.08
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66277079) is 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCc2cccc(CCl)c2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IJEHIMBGBVPJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-9-17-12(6-13-18-19-14(21)20(9)13)16-8-11-4-2-3-10(5-11)7-15/h2-6,16H,7-8H2,1H3,(H,19,21).
What are the key properties of 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 303.75 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(chloromethyl)phenyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66277079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).