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

C9H17ClN4O2 — CID 155978187

IUPACethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc([C@@H](N)CC)nn1C.Cl
InChIInChI=1S/C9H16N4O2.ClH/c1-4-6(10)7-11-8(13(3)12-7)9(14)15-5-2;/h6H,4-5,10H2,1-3H3;1H/t6-;/m0./s1
InChIKeyKZASSNZFCHDERO-RGMNGODLSA-N
MW248.71 g/mol
LogP0.82
Rot. Bonds4

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

ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride (PubChem CID 155978187) has the molecular formula C9H17ClN4O2 and a molecular weight of 248.71 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride
PubChem CID155978187
Molecular FormulaC9H17ClN4O2
Molecular Weight248.71 g/mol
Exact Mass248.10
IUPAC Nameethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc([C@@H](N)CC)nn1C.Cl
InChIInChI=1S/C9H16N4O2.ClH/c1-4-6(10)7-11-8(13(3)12-7)9(14)15-5-2;/h6H,4-5,10H2,1-3H3;1H/t6-;/m0./s1
InChIKeyKZASSNZFCHDERO-RGMNGODLSA-N
XLogP0.82
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(pyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxylate dihydrochloride
CID 155973266
ethyl 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 146155006
ethyl 3-[(1S)-1-aminopropyl]-1H-1,2,4-triazole-5-carboxylate hydrochloride
CID 155970868
methyl1-(2-aminoethyl)-1H-1,2,4-triazole-5-carboxylatehydrochloride
CID 155973052
1H-1,2,4-Triazole-5-carboxylic acid, 3-methyl-1-(1-methylethyl)-, ethyl ester
CID 58204754
methyl 1-(pyrrolidin-3-yl)-1H-1,2,4-triazole-5-carboxylate
CID 155973267
ethyl 1-isopropyl-5-methyl-1 H-1,2,4-triazole-3-carboxylate
CID 159524986
ethyl 3-(aminomethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 146155007
ethyl 5-(aminomethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 22716011
8-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylic acid ethyl ester
CID 66847229
ethyl 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylate
CID 118394560
Ethyl 5-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
CID 118394711

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride (CID 155978187) is ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride is CCOC(=O)c1nc([C@@H](N)CC)nn1C.Cl.
What is the InChIKey of ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride?
The InChIKey is KZASSNZFCHDERO-RGMNGODLSA-N. The full InChI is InChI=1S/C9H16N4O2.ClH/c1-4-6(10)7-11-8(13(3)12-7)9(14)15-5-2;/h6H,4-5,10H2,1-3H3;1H/t6-;/m0./s1.
What are the key properties of ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride?
ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride has a molecular weight of 248.71 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S)-1-aminopropyl]-2-methyl-1,2,4-triazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 155978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).