ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate

C14H25N3O2 — CID 83233445

IUPACethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCCCCCC(C)n1c(C)nnc1C(=O)OCC
InChIInChI=1S/C14H25N3O2/c1-5-7-8-9-10-11(3)17-12(4)15-16-13(17)14(18)19-6-2/h11H,5-10H2,1-4H3
InChIKeyMHPHNKVBPQPMSY-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.29
Rot. Bonds8

About ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 83233445) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID83233445
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCCCCCC(C)n1c(C)nnc1C(=O)OCC
InChIInChI=1S/C14H25N3O2/c1-5-7-8-9-10-11(3)17-12(4)15-16-13(17)14(18)19-6-2/h11H,5-10H2,1-4H3
InChIKeyMHPHNKVBPQPMSY-UHFFFAOYSA-N
XLogP3.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-4-(3-methylpentan-2-yl)-1,2,4-triazole-3-carboxylate
CID 83231322
3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
CID 63385652
ethyl 5-methyl-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 83232466
ethyl 5-methyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazole-3-carboxylate
CID 83232459
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
CID 106007875
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
ethyl 5-methyl-4-(2-piperidin-1-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 83231684
ethyl 4-(decan-2-ylamino)-2,6-dimethylpyridine-3-carboxylate
CID 19032574
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate (CID 83233445) is ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate is CCCCCCC(C)n1c(C)nnc1C(=O)OCC.
What is the InChIKey of ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is MHPHNKVBPQPMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-7-8-9-10-11(3)17-12(4)15-16-13(17)14(18)19-6-2/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-octan-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83233445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).