4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H11N7O — CID 80861454

IUPAC4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC=CCCOc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C9H11N7O/c1-2-3-4-17-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h2,5-6H,1,3-4H2,(H2,10,13,14,15)
InChIKeyXYNCIAFSIBWIGL-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.01
Rot. Bonds5

About 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 80861454) has the molecular formula C9H11N7O and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID80861454
Molecular FormulaC9H11N7O
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC=CCCOc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C9H11N7O/c1-2-3-4-17-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h2,5-6H,1,3-4H2,(H2,10,13,14,15)
InChIKeyXYNCIAFSIBWIGL-UHFFFAOYSA-N
XLogP-0.01
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
4-(2,2,3,3,3-pentafluoropropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80871032
4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80879284
4-but-3-enoxy-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 80861844
2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 55124429
4-(3-ethylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80846676
4-(2-methylsulfanylphenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80880693
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
2-chloro-4-(2-propoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 63685456
4-chloro-6-pent-4-enoxy-1,3,5-triazin-2-amine
CID 80877207
4-(5-bromo-2-chlorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80878839
N-ethyl-4-(2-methoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80860019

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 80861454) is 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is C=CCCOc1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is XYNCIAFSIBWIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O/c1-2-3-4-17-9-14-7(10)13-8(15-9)16-6-11-5-12-16/h2,5-6H,1,3-4H2,(H2,10,13,14,15).
What are the key properties of 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 233.23 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80861454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).