2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate

C10H18N4O3 — CID 115458410

IUPAC2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESCC(C)OCCOC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H18N4O3/c1-8(2)16-3-4-17-10(15)7-14-6-9(5-11)12-13-14/h6,8H,3-5,7,11H2,1-2H3
InChIKeyGPCNOOCONVMJAJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.29
Rot. Bonds7

About 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate

2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate (PubChem CID 115458410) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
PubChem CID115458410
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Name2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
SMILESCC(C)OCCOC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C10H18N4O3/c1-8(2)16-3-4-17-10(15)7-14-6-9(5-11)12-13-14/h6,8H,3-5,7,11H2,1-2H3
InChIKeyGPCNOOCONVMJAJ-UHFFFAOYSA-N
XLogP-0.29
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
1-[4-(aminomethyl)triazol-1-yl]-5-methoxy-3-methylpentan-2-one
CID 116599756
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
2-[4-(aminomethyl)triazol-1-yl]-N-butan-2-yl-N-(2-methoxyethyl)acetamide
CID 115459690
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
3-[1-(2-propan-2-yloxyethyl)triazol-4-yl]propan-1-amine
CID 106221129
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
(2-bromophenyl)methyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 82824371
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The IUPAC name of 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate (CID 115458410) is 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The canonical SMILES for 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate is CC(C)OCCOC(=O)Cn1cc(CN)nn1.
What is the InChIKey of 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
The InChIKey is GPCNOOCONVMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-8(2)16-3-4-17-10(15)7-14-6-9(5-11)12-13-14/h6,8H,3-5,7,11H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate?
2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate has a molecular weight of 242.28 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate is sourced from PubChem (CID 115458410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).