4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C12H19N7O — CID 80861914

IUPAC4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCCCCOc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C12H19N7O/c1-3-4-5-6-7-20-12-17-10(13-2)16-11(18-12)19-9-14-8-15-19/h8-9H,3-7H2,1-2H3,(H,13,16,17,18)
InChIKeyIRTGMCZNVSXITP-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.45
Rot. Bonds8

About 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80861914) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80861914
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCCCCCCOc1nc(NC)nc(-n2cncn2)n1
InChIInChI=1S/C12H19N7O/c1-3-4-5-6-7-20-12-17-10(13-2)16-11(18-12)19-9-14-8-15-19/h8-9H,3-7H2,1-2H3,(H,13,16,17,18)
InChIKeyIRTGMCZNVSXITP-UHFFFAOYSA-N
XLogP1.45
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.45
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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Related Compounds

4-ethoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853680
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
4-N-methyl-2-N-pentyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80785739
4-[(E)-but-2-enoxy]-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873486
N-ethyl-4-(2-methoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80860019
4-hexoxy-N-methyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80842498
N-methyl-4-(thiophen-2-ylmethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80873050
N-methyl-4-pentoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80865018
N-methyl-4-(1,2,4-triazol-1-yl)-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazin-2-amine
CID 80877877
4-butylsulfanyl-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80884142
N-ethyl-4-(3-methylbutoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80858159
4-N-methyl-2-N-(3-propoxypropyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 82940362

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80861914) is 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CCCCCCOc1nc(NC)nc(-n2cncn2)n1.
What is the InChIKey of 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is IRTGMCZNVSXITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-3-4-5-6-7-20-12-17-10(13-2)16-11(18-12)19-9-14-8-15-19/h8-9H,3-7H2,1-2H3,(H,13,16,17,18).
What are the key properties of 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 277.33 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80861914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).