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

C17H25N5O — CID 112954242

IUPAC3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2nncc(NCCC(C)C)n2)c1
InChIInChI=1S/C17H25N5O/c1-13(2)7-9-18-16-12-20-22-17(21-16)19-10-8-14-5-4-6-15(11-14)23-3/h4-6,11-13H,7-10H2,1-3H3,(H2,18,19,21,22)
InChIKeyUONUNQXPWNLCPR-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.99
Rot. Bonds9

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

3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954242) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954242
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2nncc(NCCC(C)C)n2)c1
InChIInChI=1S/C17H25N5O/c1-13(2)7-9-18-16-12-20-22-17(21-16)19-10-8-14-5-4-6-15(11-14)23-3/h4-6,11-13H,7-10H2,1-3H3,(H2,18,19,21,22)
InChIKeyUONUNQXPWNLCPR-UHFFFAOYSA-N
XLogP2.99
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895255
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895145
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954294
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
3-N-[(2-chlorophenyl)methyl]-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112950336
5-N-(3-methylbutyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958548
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954271
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954161
5-N-(2,6-diethylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954270

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine (CID 112954242) is 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine is COc1cccc(CCNc2nncc(NCCC(C)C)n2)c1.
What is the InChIKey of 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is UONUNQXPWNLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-13(2)7-9-18-16-12-20-22-17(21-16)19-10-8-14-5-4-6-15(11-14)23-3/h4-6,11-13H,7-10H2,1-3H3,(H2,18,19,21,22).
What are the key properties of 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine?
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 315.42 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).