N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide

C16H17ClN6O2 — CID 3780244

IUPACN'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
SMILESCONC=Nc1nc2nccc(C(C)Oc3ccc(Cl)cc3C)n2n1
InChIInChI=1S/C16H17ClN6O2/c1-10-8-12(17)4-5-14(10)25-11(2)13-6-7-18-16-21-15(22-23(13)16)19-9-20-24-3/h4-9,11H,1-3H3,(H,19,20,22)
InChIKeyOZWWQEQUDKBSCF-UHFFFAOYSA-N
MW360.81 g/mol
LogP3.04
Rot. Bonds6

About N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide

N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide (PubChem CID 3780244) has the molecular formula C16H17ClN6O2 and a molecular weight of 360.81 g/mol. Its IUPAC name is N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide.

Molecular Properties

Compound NameN'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
PubChem CID3780244
Molecular FormulaC16H17ClN6O2
Molecular Weight360.81 g/mol
Exact Mass360.11
IUPAC NameN'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide
SMILESCONC=Nc1nc2nccc(C(C)Oc3ccc(Cl)cc3C)n2n1
InChIInChI=1S/C16H17ClN6O2/c1-10-8-12(17)4-5-14(10)25-11(2)13-6-7-18-16-21-15(22-23(13)16)19-9-20-24-3/h4-9,11H,1-3H3,(H,19,20,22)
InChIKeyOZWWQEQUDKBSCF-UHFFFAOYSA-N
XLogP3.04
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The IUPAC name of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide (CID 3780244) is N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide.
What is the SMILES notation for N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The canonical SMILES for N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide is CONC=Nc1nc2nccc(C(C)Oc3ccc(Cl)cc3C)n2n1.
What is the InChIKey of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
The InChIKey is OZWWQEQUDKBSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2/c1-10-8-12(17)4-5-14(10)25-11(2)13-6-7-18-16-21-15(22-23(13)16)19-9-20-24-3/h4-9,11H,1-3H3,(H,19,20,22).
What are the key properties of N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide?
N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide has a molecular weight of 360.81 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[1-(4-chloro-2-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-N-methoxymethanimidamide is sourced from PubChem (CID 3780244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).