ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate

C10H18N4O3 — CID 103111684

IUPACethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)O)c1CN
InChIInChI=1S/C10H18N4O3/c1-3-17-10(16)9-8(6-11)14(13-12-9)5-4-7(2)15/h7,15H,3-6,11H2,1-2H3
InChIKeyGMSSXRWGCYXZJR-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.32
Rot. Bonds6

About ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate (PubChem CID 103111684) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
PubChem CID103111684
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Nameethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCC(C)O)c1CN
InChIInChI=1S/C10H18N4O3/c1-3-17-10(16)9-8(6-11)14(13-12-9)5-4-7(2)15/h7,15H,3-6,11H2,1-2H3
InChIKeyGMSSXRWGCYXZJR-UHFFFAOYSA-N
XLogP-0.32
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate (CID 103111684) is ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCC(C)O)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate?
The InChIKey is GMSSXRWGCYXZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-3-17-10(16)9-8(6-11)14(13-12-9)5-4-7(2)15/h7,15H,3-6,11H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate has a molecular weight of 242.28 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate is sourced from PubChem (CID 103111684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).