ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate

C10H18N4O2 — CID 66288000

IUPACethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(N)C(C)(C)C)n1
InChIInChI=1S/C10H18N4O2/c1-5-16-9(15)8-12-7(13-14-8)6(11)10(2,3)4/h6H,5,11H2,1-4H3,(H,12,13,14)
InChIKeyDMNMZGUTVGQQSZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.03
Rot. Bonds3

About ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 66288000) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID66288000
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(N)C(C)(C)C)n1
InChIInChI=1S/C10H18N4O2/c1-5-16-9(15)8-12-7(13-14-8)6(11)10(2,3)4/h6H,5,11H2,1-4H3,(H,12,13,14)
InChIKeyDMNMZGUTVGQQSZ-UHFFFAOYSA-N
XLogP1.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(1S)-1-aminobutyl]-1H-1,2,4-triazole-3-carboxylate
CID 107567893
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 97039094
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
ethyl 5-[(1R)-1-amino-3-methylsulfanylpropyl]-1H-1,2,4-triazole-3-carboxylate
CID 104910690
ethyl 5-(1-aminopentan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 66289044
ethyl 5-[1-(ethylamino)propan-2-yl]-1H-1,2,4-triazole-3-carboxylate
CID 66288210
ethyl 5-(2-aminobutan-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 79790570
ethyl 5-[(1R)-1-amino-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
CID 104899651
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
methyl 5-(1-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 105434405
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
CID 79200370

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate (CID 66288000) is ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(N)C(C)(C)C)n1.
What is the InChIKey of ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is DMNMZGUTVGQQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-16-9(15)8-12-7(13-14-8)6(11)10(2,3)4/h6H,5,11H2,1-4H3,(H,12,13,14).
What are the key properties of ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-amino-2,2-dimethylpropyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 66288000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).