7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H14ClN5O — CID 102960804

IUPAC7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC1CCN(c2cc3n[nH]c(=O)n3cn2)CC1Cl
InChIInChI=1S/C11H14ClN5O/c1-7-2-3-16(5-8(7)12)9-4-10-14-15-11(18)17(10)6-13-9/h4,6-8H,2-3,5H2,1H3,(H,15,18)
InChIKeyYCWKANHOSSBJAF-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.87
Rot. Bonds1

About 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 102960804) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID102960804
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC Name7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC1CCN(c2cc3n[nH]c(=O)n3cn2)CC1Cl
InChIInChI=1S/C11H14ClN5O/c1-7-2-3-16(5-8(7)12)9-4-10-14-15-11(18)17(10)6-13-9/h4,6-8H,2-3,5H2,1H3,(H,15,18)
InChIKeyYCWKANHOSSBJAF-UHFFFAOYSA-N
XLogP0.87
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(3S)-3-hydroxypyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 104892913
7-[3-(methylamino)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 113282087
7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80674533
7-(4-acetylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282689
7-(3,4-dihydroxypyrrolidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106673245
1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde
CID 66282160
7-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283125
7-[2-(aminomethyl)morpholin-4-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282684
7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 81097351
7-[4-(2-bromoethyl)piperazin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80675558
7-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283317
7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 80676570

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 102960804) is 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC1CCN(c2cc3n[nH]c(=O)n3cn2)CC1Cl.
What is the InChIKey of 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YCWKANHOSSBJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O/c1-7-2-3-16(5-8(7)12)9-4-10-14-15-11(18)17(10)6-13-9/h4,6-8H,2-3,5H2,1H3,(H,15,18).
What are the key properties of 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 267.72 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 102960804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).