4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C13H19N7O — CID 114471227

IUPAC4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC=C(C)CCOc1nc(NCCC)nc(-n2cncn2)n1
InChIInChI=1S/C13H19N7O/c1-4-6-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-7-5-10(2)3/h8-9H,2,4-7H2,1,3H3,(H,15,17,18,19)
InChIKeyQONDFOUCBQWDRL-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.62
Rot. Bonds8

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

4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 114471227) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID114471227
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESC=C(C)CCOc1nc(NCCC)nc(-n2cncn2)n1
InChIInChI=1S/C13H19N7O/c1-4-6-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-7-5-10(2)3/h8-9H,2,4-7H2,1,3H3,(H,15,17,18,19)
InChIKeyQONDFOUCBQWDRL-UHFFFAOYSA-N
XLogP1.62
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
2-N-(2-methoxyethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765193
N-ethyl-4-(2-methoxyethoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80860019
N-ethyl-4-(3-methylbutoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80858159
3-[[4-(propylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]propanamide
CID 80775795
4-hexoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80861914
2-N-(3-methylbutyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80771756
2-N-(2-methylsulfanylethyl)-4-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80839383
4-ethoxy-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853680
4-(oxolan-3-yloxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80880717

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 114471227) is 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is C=C(C)CCOc1nc(NCCC)nc(-n2cncn2)n1.
What is the InChIKey of 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is QONDFOUCBQWDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O/c1-4-6-15-11-17-12(20-9-14-8-16-20)19-13(18-11)21-7-5-10(2)3/h8-9H,2,4-7H2,1,3H3,(H,15,17,18,19).
What are the key properties of 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 289.34 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enoxy)-N-propyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 114471227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).