8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane

C18H22N4O2 — CID 53156011

IUPAC8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1
InChIInChI=1S/C18H22N4O2/c1-13-4-3-5-15(12-13)16-19-17(14(2)20-21-16)22-8-6-18(7-9-22)23-10-11-24-18/h3-5,12H,6-11H2,1-2H3
InChIKeyQKLVTEDPGNXBSL-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.50
Rot. Bonds2

About 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 53156011) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID53156011
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1
InChIInChI=1S/C18H22N4O2/c1-13-4-3-5-15(12-13)16-19-17(14(2)20-21-16)22-8-6-18(7-9-22)23-10-11-24-18/h3-5,12H,6-11H2,1-2H3
InChIKeyQKLVTEDPGNXBSL-UHFFFAOYSA-N
XLogP2.50
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 53156011) is 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane is Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1.
What is the InChIKey of 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is QKLVTEDPGNXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-4-3-5-15(12-13)16-19-17(14(2)20-21-16)22-8-6-18(7-9-22)23-10-11-24-18/h3-5,12H,6-11H2,1-2H3.
What are the key properties of 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 326.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-methyl-3-(3-methylphenyl)-1,2,4-triazin-5-yl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 53156011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).