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

C10H18N4O2 — CID 115895226

IUPACmethyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
SMILESCCC(C)NCc1cn(CC(=O)OC)nn1
InChIInChI=1S/C10H18N4O2/c1-4-8(2)11-5-9-6-14(13-12-9)7-10(15)16-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyVNVFVBVQMGIXIC-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.34
Rot. Bonds6

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

methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate (PubChem CID 115895226) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
PubChem CID115895226
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Namemethyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
SMILESCCC(C)NCc1cn(CC(=O)OC)nn1
InChIInChI=1S/C10H18N4O2/c1-4-8(2)11-5-9-6-14(13-12-9)7-10(15)16-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyVNVFVBVQMGIXIC-UHFFFAOYSA-N
XLogP0.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
N-(1-methoxypropan-2-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194550
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate
CID 114283686
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
CID 66192997
N'-acetyl-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetohydrazide
CID 66194155
methyl 2-[4-[[bis(dimethylamino)methylideneamino]methyl]triazol-1-yl]acetate
CID 119994930
methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
CID 119999867
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate (CID 115895226) is methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate is CCC(C)NCc1cn(CC(=O)OC)nn1.
What is the InChIKey of methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate?
The InChIKey is VNVFVBVQMGIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-4-8(2)11-5-9-6-14(13-12-9)7-10(15)16-3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate?
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate has a molecular weight of 226.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 115895226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).