methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate

C9H15N3O2 — CID 163656493

IUPACmethyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CC(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-7(2)4-8-5-12(11-10-8)6-9(13)14-3/h5,7H,4,6H2,1-3H3
InChIKeyIQQZBQQKKCYVPU-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.65
Rot. Bonds4

About methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate

methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate (PubChem CID 163656493) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
PubChem CID163656493
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CC(C)C)nn1
InChIInChI=1S/C9H15N3O2/c1-7(2)4-8-5-12(11-10-8)6-9(13)14-3/h5,7H,4,6H2,1-3H3
InChIKeyIQQZBQQKKCYVPU-UHFFFAOYSA-N
XLogP0.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
methyl 2-(4-methylsulfanyltriazol-1-yl)acetate
CID 168968931
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane
CID 142312614
4-(2-methylpropyl)-1-propyltriazole
CID 89029688
1,4-dimethyltriazole;methyl 2-(4-methyltriazol-1-yl)acetate
CID 157331697
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate (CID 163656493) is methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate is COC(=O)Cn1cc(CC(C)C)nn1.
What is the InChIKey of methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate?
The InChIKey is IQQZBQQKKCYVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)4-8-5-12(11-10-8)6-9(13)14-3/h5,7H,4,6H2,1-3H3.
What are the key properties of methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate?
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate has a molecular weight of 197.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate is sourced from PubChem (CID 163656493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).