ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate

C14H25N3O3 — CID 102328422

IUPACethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
SMILESCCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)OCC)n1
InChIInChI=1S/C14H25N3O3/c1-4-6-7-8-9-12(11(3)18)17-10-15-13(16-17)14(19)20-5-2/h10-12,18H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyAHEHBSAAXOQHIK-NWDGAFQWSA-N
MW283.37 g/mol
LogP2.35
Rot. Bonds9

About ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate

ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 102328422) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
PubChem CID102328422
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
SMILESCCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)OCC)n1
InChIInChI=1S/C14H25N3O3/c1-4-6-7-8-9-12(11(3)18)17-10-15-13(16-17)14(19)20-5-2/h10-12,18H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyAHEHBSAAXOQHIK-NWDGAFQWSA-N
XLogP2.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate
CID 102328424
(2S,3R)-3-(1,2,4-triazol-4-yl)nonan-2-ol
CID 10036067
ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate
CID 70512880
5-amino-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide;hydrochloride
CID 70515812
N-ethyl-1-(2-hydroxynonan-3-yl)imidazole-4-carboxamide
CID 14888746
1-(2-hydroxynonan-3-yl)imidazole-4-carbothioamide
CID 14888768
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
CID 83233445
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
CID 163395737
CID 163395737

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate (CID 102328422) is ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate is CCCCCC[C@H]([C@H](C)O)n1cnc(C(=O)OCC)n1.
What is the InChIKey of ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is AHEHBSAAXOQHIK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-4-6-7-8-9-12(11(3)18)17-10-15-13(16-17)14(19)20-5-2/h10-12,18H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate?
ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S,3R)-2-hydroxynonan-3-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 102328422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).