5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C16H23N5O — CID 112939915

IUPAC5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(NCCc2cccc(OC)c2)n1
InChIInChI=1S/C16H23N5O/c1-3-4-9-17-15-12-19-21-16(20-15)18-10-8-13-6-5-7-14(11-13)22-2/h5-7,11-12H,3-4,8-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyWWNZFXDJKKVGNN-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.75
Rot. Bonds9

About 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112939915) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112939915
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCCCNc1cnnc(NCCc2cccc(OC)c2)n1
InChIInChI=1S/C16H23N5O/c1-3-4-9-17-15-12-19-21-16(20-15)18-10-8-13-6-5-7-14(11-13)22-2/h5-7,11-12H,3-4,8-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyWWNZFXDJKKVGNN-UHFFFAOYSA-N
XLogP2.75
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112954242
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112954244
3-N-[(2-chlorophenyl)methyl]-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112950336
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-N-(3-fluorophenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954201
3-N-(2,3-dimethylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954152
3-N-(2-ethyl-6-methylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954156
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954190
5-N-(2-tert-butylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954272

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112939915) is 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCCCNc1cnnc(NCCc2cccc(OC)c2)n1.
What is the InChIKey of 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is WWNZFXDJKKVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-4-9-17-15-12-19-21-16(20-15)18-10-8-13-6-5-7-14(11-13)22-2/h5-7,11-12H,3-4,8-10H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 301.39 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112939915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).