N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine

C17H20ClN5O3 — CID 112956522

IUPACN-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(Nc2nncc(N3CCC4(CC3)OCCO4)n2)cc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-24-14-3-2-12(10-13(14)18)20-16-21-15(11-19-22-16)23-6-4-17(5-7-23)25-8-9-26-17/h2-3,10-11H,4-9H2,1H3,(H,20,21,22)
InChIKeyKIJNFALLHHHRBO-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.62
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine

N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine (PubChem CID 112956522) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
PubChem CID112956522
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC NameN-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
SMILESCOc1ccc(Nc2nncc(N3CCC4(CC3)OCCO4)n2)cc1Cl
InChIInChI=1S/C17H20ClN5O3/c1-24-14-3-2-12(10-13(14)18)20-16-21-15(11-19-22-16)23-6-4-17(5-7-23)25-8-9-26-17/h2-3,10-11H,4-9H2,1H3,(H,20,21,22)
InChIKeyKIJNFALLHHHRBO-UHFFFAOYSA-N
XLogP2.62
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112950902
N-(2,5-dimethylphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
CID 112956495
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
N-(3,4-dichlorophenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942728
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112956574
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-propyl-1,2,4-triazin-3-amine
CID 112938548
N-(3-chloro-4-methoxyphenyl)-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 30298469
5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961665
3-N-(3-chloro-4-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961559

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine (CID 112956522) is N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine is COc1ccc(Nc2nncc(N3CCC4(CC3)OCCO4)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine?
The InChIKey is KIJNFALLHHHRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-24-14-3-2-12(10-13(14)18)20-16-21-15(11-19-22-16)23-6-4-17(5-7-23)25-8-9-26-17/h2-3,10-11H,4-9H2,1H3,(H,20,21,22).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine?
N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine has a molecular weight of 377.83 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112956522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).