N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

C18H26N4O4 — CID 26396119

IUPACN-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1cc(-c2cnnc(NCCCOC(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C18H26N4O4/c1-12(2)26-8-6-7-19-18-21-14(11-20-22-18)13-9-15(23-3)17(25-5)16(10-13)24-4/h9-12H,6-8H2,1-5H3,(H,19,21,22)
InChIKeyIRNPRRUEXIAGIO-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.79
Rot. Bonds10

About N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine (PubChem CID 26396119) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
PubChem CID26396119
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC NameN-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
SMILESCOc1cc(-c2cnnc(NCCCOC(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C18H26N4O4/c1-12(2)26-8-6-7-19-18-21-14(11-20-22-18)13-9-15(23-3)17(25-5)16(10-13)24-4/h9-12H,6-8H2,1-5H3,(H,19,21,22)
InChIKeyIRNPRRUEXIAGIO-UHFFFAOYSA-N
XLogP2.79
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine (CID 26396119) is N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine is COc1cc(-c2cnnc(NCCCOC(C)C)n2)cc(OC)c1OC.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine?
The InChIKey is IRNPRRUEXIAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-12(2)26-8-6-7-19-18-21-14(11-20-22-18)13-9-15(23-3)17(25-5)16(10-13)24-4/h9-12H,6-8H2,1-5H3,(H,19,21,22).
What are the key properties of N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine?
N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine has a molecular weight of 362.43 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 26396119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).