ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride

C8H15ClN4O2 — CID 155970868

IUPACethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c([C@@H](N)CC)n1.Cl
InChIInChI=1S/C8H14N4O2.ClH/c1-3-5(9)6-10-7(12-11-6)8(13)14-4-2;/h5H,3-4,9H2,1-2H3,(H,10,11,12);1H/t5-;/m0./s1
InChIKeyDAPXVXZIGXZYCC-JEDNCBNOSA-N
MW234.69 g/mol
LogP0.81
Rot. Bonds4

About ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride

ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride (PubChem CID 155970868) has the molecular formula C8H15ClN4O2 and a molecular weight of 234.69 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
PubChem CID155970868
Molecular FormulaC8H15ClN4O2
Molecular Weight234.69 g/mol
Exact Mass234.09
IUPAC Nameethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1n[nH]c([C@@H](N)CC)n1.Cl
InChIInChI=1S/C8H14N4O2.ClH/c1-3-5(9)6-10-7(12-11-6)8(13)14-4-2;/h5H,3-4,9H2,1-2H3,(H,10,11,12);1H/t5-;/m0./s1
InChIKeyDAPXVXZIGXZYCC-JEDNCBNOSA-N
XLogP0.81
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(1-amino-3-methylbutyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288619
ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate hydrochloride
CID 75481698
ethyl 3-[(1S)-1-aminopropyl]-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 155978187
Ethyl 3-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 45082698
Ethyl 3-propyl-1H-1,2,4-triazole-5-carboxylate
CID 63356019
ethyl 5-cyclopropyl-1H-1,2,4-triazole-3-carboxylate
CID 63356061
Ethyl 3-isobutyl-1H-1,2,4-triazole-5-carboxylate
CID 63381729
ethyl 3-(cyanomethyl)-1H-1,2,4-triazole-5-carboxylate
CID 136575652
Ethyl 5-(aminomethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10727000
Ethyl 3-(1-methylethyl)-1H-1,2,4-triazole-5-carboxylate
CID 63355891
ethyl 5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-3-carboxylate
CID 65714038
ethyl 5-[(2,2,2-trifluoroethylamino)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 79266140

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride (CID 155970868) is ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride is CCOC(=O)c1n[nH]c([C@@H](N)CC)n1.Cl.
What is the InChIKey of ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
The InChIKey is DAPXVXZIGXZYCC-JEDNCBNOSA-N. The full InChI is InChI=1S/C8H14N4O2.ClH/c1-3-5(9)6-10-7(12-11-6)8(13)14-4-2;/h5H,3-4,9H2,1-2H3,(H,10,11,12);1H/t5-;/m0./s1.
What are the key properties of ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride?
ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride has a molecular weight of 234.69 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 155970868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).