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

C9H15N3O3 — CID 79200370

IUPACethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCC(C)O)n1
InChIInChI=1S/C9H15N3O3/c1-3-15-9(14)8-10-7(11-12-8)5-4-6(2)13/h6,13H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyWCNPTSJONRQQBU-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.29
Rot. Bonds5

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

ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 79200370) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID79200370
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nameethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CCC(C)O)n1
InChIInChI=1S/C9H15N3O3/c1-3-15-9(14)8-10-7(11-12-8)5-4-6(2)13/h6,13H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyWCNPTSJONRQQBU-UHFFFAOYSA-N
XLogP0.29
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
ethyl 5-[2-(methylamino)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 66288828
ethyl 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-carboxylate
CID 103212096
ethyl 5-(2-amino-1-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 66290073
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-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carboxylate
CID 63381559
N-(4-hydroxypentyl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 106137463
ethyl 5-(thian-4-ylmethyl)-1H-1,2,4-triazole-3-carboxylate
CID 83137629
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate (CID 79200370) is ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CCC(C)O)n1.
What is the InChIKey of ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is WCNPTSJONRQQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-3-15-9(14)8-10-7(11-12-8)5-4-6(2)13/h6,13H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-hydroxybutyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 79200370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).