methyl 1-hex-5-ynyltriazole-4-carboxylate

C10H13N3O2 — CID 118627262

IUPACmethyl 1-hex-5-ynyltriazole-4-carboxylate
SMILESC#CCCCCn1cc(C(=O)OC)nn1
InChIInChI=1S/C10H13N3O2/c1-3-4-5-6-7-13-8-9(11-12-13)10(14)15-2/h1,8H,4-7H2,2H3
InChIKeyOTXJVUFIPBTAOR-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.87
Rot. Bonds5

About methyl 1-hex-5-ynyltriazole-4-carboxylate

methyl 1-hex-5-ynyltriazole-4-carboxylate (PubChem CID 118627262) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 1-hex-5-ynyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-hex-5-ynyltriazole-4-carboxylate
PubChem CID118627262
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 1-hex-5-ynyltriazole-4-carboxylate
SMILESC#CCCCCn1cc(C(=O)OC)nn1
InChIInChI=1S/C10H13N3O2/c1-3-4-5-6-7-13-8-9(11-12-13)10(14)15-2/h1,8H,4-7H2,2H3
InChIKeyOTXJVUFIPBTAOR-UHFFFAOYSA-N
XLogP0.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-non-8-ynylpyrazole-3-carboxylate
CID 166117834
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
CID 104601011
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
CID 144993098
methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
CID 118620703
methyl 1-(diethoxyphosphorylmethyl)triazole-4-carboxylate
CID 14966800

Frequently Asked Questions

What is the IUPAC name of methyl 1-hex-5-ynyltriazole-4-carboxylate?
The IUPAC name of methyl 1-hex-5-ynyltriazole-4-carboxylate (CID 118627262) is methyl 1-hex-5-ynyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-hex-5-ynyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-hex-5-ynyltriazole-4-carboxylate is C#CCCCCn1cc(C(=O)OC)nn1.
What is the InChIKey of methyl 1-hex-5-ynyltriazole-4-carboxylate?
The InChIKey is OTXJVUFIPBTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-3-4-5-6-7-13-8-9(11-12-13)10(14)15-2/h1,8H,4-7H2,2H3.
What are the key properties of methyl 1-hex-5-ynyltriazole-4-carboxylate?
methyl 1-hex-5-ynyltriazole-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hex-5-ynyltriazole-4-carboxylate is sourced from PubChem (CID 118627262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).