ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate

C10H18N4O2 — CID 64669570

IUPACethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1nncn1C
InChIInChI=1S/C10H18N4O2/c1-4-8(10(15)16-5-2)11-6-9-13-12-7-14(9)3/h7-8,11H,4-6H2,1-3H3
InChIKeyFHEFDOTWHOIPDV-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.25
Rot. Bonds6

About ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate

ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate (PubChem CID 64669570) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
PubChem CID64669570
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1nncn1C
InChIInChI=1S/C10H18N4O2/c1-4-8(10(15)16-5-2)11-6-9-13-12-7-14(9)3/h7-8,11H,4-6H2,1-3H3
InChIKeyFHEFDOTWHOIPDV-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
CID 103248619
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate
CID 64668955
2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 62118665
ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162740
2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 82237375
ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate
CID 64669742
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
N'-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanimidamide
CID 77028651
ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate
CID 63330652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate (CID 64669570) is ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate is CCOC(=O)C(CC)NCc1nncn1C.
What is the InChIKey of ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate?
The InChIKey is FHEFDOTWHOIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-4-8(10(15)16-5-2)11-6-9-13-12-7-14(9)3/h7-8,11H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate?
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate has a molecular weight of 226.28 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate is sourced from PubChem (CID 64669570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).