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

C10H18N4O2 — CID 115876973

IUPACmethyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNCC(C)C)nn1
InChIInChI=1S/C10H18N4O2/c1-8(2)4-11-5-9-6-14(13-12-9)7-10(15)16-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyBZQGRXOEMQHBQG-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.20
Rot. Bonds6

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

methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate (PubChem CID 115876973) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
PubChem CID115876973
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Namemethyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNCC(C)C)nn1
InChIInChI=1S/C10H18N4O2/c1-8(2)4-11-5-9-6-14(13-12-9)7-10(15)16-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyBZQGRXOEMQHBQG-UHFFFAOYSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]-N,N-dipropylacetamide
CID 66193073
N-cyclopropyl-N-ethyl-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetamide
CID 66192880
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
3-[2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetyl]-1,3-oxazolidin-2-one
CID 66193075
1-(2-methylpiperidin-1-yl)-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]ethanone
CID 66192287
1-(3-methylpiperidin-1-yl)-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]ethanone
CID 66192663
2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]propanamide
CID 66192869
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
2-methyl-N-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62457361
N-[[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 55073341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate (CID 115876973) is methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CNCC(C)C)nn1.
What is the InChIKey of methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate?
The InChIKey is BZQGRXOEMQHBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-8(2)4-11-5-9-6-14(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-[(2-methylpropylamino)methyl]triazol-1-yl]acetate?
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate has a molecular weight of 226.28 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 115876973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).