methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate

C12H21N3O2 — CID 78955709

IUPACmethyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
SMILESCCCCC(CC)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C12H21N3O2/c1-4-6-7-10(5-2)8-15-9-13-11(14-15)12(16)17-3/h9-10H,4-8H2,1-3H3
InChIKeyGAZULIDWWOKDIJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.28
Rot. Bonds7

About methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate (PubChem CID 78955709) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
PubChem CID78955709
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate
SMILESCCCCC(CC)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C12H21N3O2/c1-4-6-7-10(5-2)8-15-9-13-11(14-15)12(16)17-3/h9-10H,4-8H2,1-3H3
InChIKeyGAZULIDWWOKDIJ-UHFFFAOYSA-N
XLogP2.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
1-(2-ethylhexyl)-1,2,4-triazole-3-carbonitrile
CID 60779043
methyl 1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1,2,4-triazole-3-carboxylate
CID 109412221
methyl 4-(2-ethylhexylamino)pyrimidine-2-carboxylate
CID 107816442
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
methyl 1-[2-(2-methylpropoxy)ethyl]-1,2,4-triazole-3-carboxylate
CID 106453908
methyl 1-fluoro-1,2,4-triazole-3-carboxylate
CID 143899589
1-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
1-(2-ethylhexyl)imidazole-2-carboxamide
CID 70128665
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
1-(2-ethylhexyl)-1,2,4-triazole
CID 63811004
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate (CID 78955709) is methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate is CCCCC(CC)Cn1cnc(C(=O)OC)n1.
What is the InChIKey of methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is GAZULIDWWOKDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-6-7-10(5-2)8-15-9-13-11(14-15)12(16)17-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethylhexyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).