2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine

C27H42ClN7O6 — CID 161321620

IUPAC2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine
SMILESC=C(C)C(=O)CCCCn1cc(COC2COC2)nn1.C=C(C)C(=O)Cl.NCCCn1cc(COC2COC2)nn1
InChIInChI=1S/C14H21N3O3.C9H16N4O2.C4H5ClO/c1-11(2)14(18)5-3-4-6-17-7-12(15-16-17)8-20-13-9-19-10-13;10-2-1-3-13-4-8(11-12-13)5-15-9-6-14-7-9;1-3(2)4(5)6/h7,13H,1,3-6,8-10H2,2H3;4,9H,1-3,5-7,10H2;1H2,2H3
InChIKeyVKFIZYHFGSWKLN-UHFFFAOYSA-N
MW596.13 g/mol
LogP2.38
Rot. Bonds16

About 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine

2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine (PubChem CID 161321620) has the molecular formula C27H42ClN7O6 and a molecular weight of 596.13 g/mol. Its IUPAC name is 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine
PubChem CID161321620
Molecular FormulaC27H42ClN7O6
Molecular Weight596.13 g/mol
Exact Mass595.29
IUPAC Name2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine
SMILESC=C(C)C(=O)CCCCn1cc(COC2COC2)nn1.C=C(C)C(=O)Cl.NCCCn1cc(COC2COC2)nn1
InChIInChI=1S/C14H21N3O3.C9H16N4O2.C4H5ClO/c1-11(2)14(18)5-3-4-6-17-7-12(15-16-17)8-20-13-9-19-10-13;10-2-1-3-13-4-8(11-12-13)5-15-9-6-14-7-9;1-3(2)4(5)6/h7,13H,1,3-6,8-10H2,2H3;4,9H,1-3,5-7,10H2;1H2,2H3
InChIKeyVKFIZYHFGSWKLN-UHFFFAOYSA-N
XLogP2.38
TPSA158.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride
CID 162018725
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
[3-[(1-methyltriazol-4-yl)methoxy]cyclobutyl]methanamine
CID 107044450
8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium
CID 142548098
7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
CID 142439684
N-[2-[1-(3-aminopropyl)triazol-4-yl]ethyl]propanamide;ethane
CID 163400080

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine?
The IUPAC name of 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine (CID 161321620) is 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine?
The canonical SMILES for 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine is C=C(C)C(=O)CCCCn1cc(COC2COC2)nn1.C=C(C)C(=O)Cl.NCCCn1cc(COC2COC2)nn1.
What is the InChIKey of 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine?
The InChIKey is VKFIZYHFGSWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C9H16N4O2.C4H5ClO/c1-11(2)14(18)5-3-4-6-17-7-12(15-16-17)8-20-13-9-19-10-13;10-2-1-3-13-4-8(11-12-13)5-15-9-6-14-7-9;1-3(2)4(5)6/h7,13H,1,3-6,8-10H2,2H3;4,9H,1-3,5-7,10H2;1H2,2H3.
What are the key properties of 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine?
2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine has a molecular weight of 596.13 g/mol, XLogP of 2.38, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-(oxetan-3-yloxymethyl)triazol-1-yl]hept-1-en-3-one;2-methylprop-2-enoyl chloride;3-[4-(oxetan-3-yloxymethyl)triazol-1-yl]propan-1-amine is sourced from PubChem (CID 161321620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).