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

C17H24N4O3 — CID 170763097

IUPAC1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine
SMILESCOc1ccc(N(C)c2cn(CC3OCC(C)(C)CO3)nn2)cc1
InChIInChI=1S/C17H24N4O3/c1-17(2)11-23-16(24-12-17)10-21-9-15(18-19-21)20(3)13-5-7-14(22-4)8-6-13/h5-9,16H,10-12H2,1-4H3
InChIKeyHEAKEVVYOFFSHU-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds5

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

1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine (PubChem CID 170763097) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine.

Molecular Properties

Compound Name1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine
PubChem CID170763097
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine
SMILESCOc1ccc(N(C)c2cn(CC3OCC(C)(C)CO3)nn2)cc1
InChIInChI=1S/C17H24N4O3/c1-17(2)11-23-16(24-12-17)10-21-9-15(18-19-21)20(3)13-5-7-14(22-4)8-6-13/h5-9,16H,10-12H2,1-4H3
InChIKeyHEAKEVVYOFFSHU-UHFFFAOYSA-N
XLogP2.45
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine?
The IUPAC name of 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine (CID 170763097) is 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine.
What is the SMILES notation for 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine?
The canonical SMILES for 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine is COc1ccc(N(C)c2cn(CC3OCC(C)(C)CO3)nn2)cc1.
What is the InChIKey of 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine?
The InChIKey is HEAKEVVYOFFSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-17(2)11-23-16(24-12-17)10-21-9-15(18-19-21)20(3)13-5-7-14(22-4)8-6-13/h5-9,16H,10-12H2,1-4H3.
What are the key properties of 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine?
1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine has a molecular weight of 332.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-N-(4-methoxyphenyl)-N-methyltriazol-4-amine is sourced from PubChem (CID 170763097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).