ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate

C10H18N4O2 — CID 97039094

IUPACethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@H](N)CC(C)C)n1
InChIInChI=1S/C10H18N4O2/c1-4-16-10(15)9-12-8(13-14-9)7(11)5-6(2)3/h6-7H,4-5,11H2,1-3H3,(H,12,13,14)/t7-/m1/s1
InChIKeyNEGRNXARMXLAPK-SSDOTTSWSA-N
MW226.28 g/mol
LogP1.03
Rot. Bonds5

About ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 97039094) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID97039094
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c([C@H](N)CC(C)C)n1
InChIInChI=1S/C10H18N4O2/c1-4-16-10(15)9-12-8(13-14-9)7(11)5-6(2)3/h6-7H,4-5,11H2,1-3H3,(H,12,13,14)/t7-/m1/s1
InChIKeyNEGRNXARMXLAPK-SSDOTTSWSA-N
XLogP1.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate (CID 97039094) is ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c([C@H](N)CC(C)C)n1.
What is the InChIKey of ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is NEGRNXARMXLAPK-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-4-16-10(15)9-12-8(13-14-9)7(11)5-6(2)3/h6-7H,4-5,11H2,1-3H3,(H,12,13,14)/t7-/m1/s1.
What are the key properties of ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-1-amino-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 97039094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).