methyl 1-decyltriazole-4-carboxylate

C14H25N3O2 — CID 102261652

IUPACmethyl 1-decyltriazole-4-carboxylate
SMILESCCCCCCCCCCn1cc(C(=O)OC)nn1
InChIInChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-9-10-11-17-12-13(15-16-17)14(18)19-2/h12H,3-11H2,1-2H3
InChIKeyBIOFXWVFVFJLNC-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.21
Rot. Bonds10

About methyl 1-decyltriazole-4-carboxylate

methyl 1-decyltriazole-4-carboxylate (PubChem CID 102261652) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl 1-decyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-decyltriazole-4-carboxylate
PubChem CID102261652
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Namemethyl 1-decyltriazole-4-carboxylate
SMILESCCCCCCCCCCn1cc(C(=O)OC)nn1
InChIInChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-9-10-11-17-12-13(15-16-17)14(18)19-2/h12H,3-11H2,1-2H3
InChIKeyBIOFXWVFVFJLNC-UHFFFAOYSA-N
XLogP3.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.21
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 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
CID 122187944
methyl 1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 12618037
methyl 1-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxylate
CID 23268967
1-Octyltriazole-4-carboxylic acid
CID 62060247
1-Hexyltriazole-4-carboxylic acid
CID 62060578
1-Decyltriazole-4-carboxylic acid
CID 62223096
Ethyl 1-(12-iodododecyl)triazole-4-carboxylate
CID 122187955
methyl 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazole-4-carboxylate
CID 145982388
2-(4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 11367424
methyl 1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 90203152
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
Methyl 1-(2-propen-1-yl)-1H-1,2,3-triazole-4-carboxylate
CID 44454551

Frequently Asked Questions

What is the IUPAC name of methyl 1-decyltriazole-4-carboxylate?
The IUPAC name of methyl 1-decyltriazole-4-carboxylate (CID 102261652) is methyl 1-decyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-decyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-decyltriazole-4-carboxylate is CCCCCCCCCCn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-decyltriazole-4-carboxylate?
The InChIKey is BIOFXWVFVFJLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-9-10-11-17-12-13(15-16-17)14(18)19-2/h12H,3-11H2,1-2H3.
What are the key properties of methyl 1-decyltriazole-4-carboxylate?
methyl 1-decyltriazole-4-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-decyltriazole-4-carboxylate is sourced from PubChem (CID 102261652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).