N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

C16H20N4O3 — CID 42355549

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
SMILESCOc1cccc(-c2cnnc(N(C)C[C@H]3COCCO3)n2)c1
InChIInChI=1S/C16H20N4O3/c1-20(10-14-11-22-6-7-23-14)16-18-15(9-17-19-16)12-4-3-5-13(8-12)21-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyQQBHFCPFRPGYGC-AWEZNQCLSA-N
MW316.36 g/mol
LogP1.40
Rot. Bonds5

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine (PubChem CID 42355549) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
PubChem CID42355549
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
SMILESCOc1cccc(-c2cnnc(N(C)C[C@H]3COCCO3)n2)c1
InChIInChI=1S/C16H20N4O3/c1-20(10-14-11-22-6-7-23-14)16-18-15(9-17-19-16)12-4-3-5-13(8-12)21-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyQQBHFCPFRPGYGC-AWEZNQCLSA-N
XLogP1.40
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine with MolForge

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Related Compounds

5-(3-methoxyphenyl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2,4-triazin-3-amine
CID 45193544
5-(3-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2,4-triazin-3-amine
CID 45208625
N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 61024965
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
5-(3-methoxyphenyl)-3-piperazin-1-yl-1,2,4-triazine
CID 96667978
N-(1,4-dioxan-2-ylmethyl)-N-methyl-1-[(3-propan-2-yloxyphenyl)methyl]tetrazol-5-amine
CID 136569459
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CID 165433302
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
2-[(4-methoxyphenyl)methyl]-1,4,7,10,13-pentaoxacyclopentadecane
CID 102057404
5-bromo-3-(3-methoxyphenyl)-1,2-oxazole
CID 84708024
3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,2-oxazole
CID 58157241
5-(3-methoxyphenyl)-N-(4-pyrazol-1-ylbutan-2-yl)-1,2,4-triazin-3-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine (CID 42355549) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine is COc1cccc(-c2cnnc(N(C)C[C@H]3COCCO3)n2)c1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine?
The InChIKey is QQBHFCPFRPGYGC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-20(10-14-11-22-6-7-23-14)16-18-15(9-17-19-16)12-4-3-5-13(8-12)21-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine has a molecular weight of 316.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 42355549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).