methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate

C8H13N3O2 — CID 86726537

IUPACmethyl 5-(1H-1,2,4-triazol-5-yl)pentanoate
SMILESCOC(=O)CCCCc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)5-3-2-4-7-9-6-10-11-7/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyMDUPGSVZADYURN-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds5

About methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate

methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate (PubChem CID 86726537) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(1H-1,2,4-triazol-5-yl)pentanoate
PubChem CID86726537
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 5-(1H-1,2,4-triazol-5-yl)pentanoate
SMILESCOC(=O)CCCCc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-8(12)5-3-2-4-7-9-6-10-11-7/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyMDUPGSVZADYURN-UHFFFAOYSA-N
XLogP0.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate hydrochloride
CID 137943343
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 57708873
5-(1H-1,2,4-triazol-5-yl)pentanal
CID 23284937
6-(1H-1,2,4-triazol-5-yl)hexanal
CID 23285079
12-(1H-1,2,4-triazol-5-yl)dodecanoic acid
CID 54405803
ethyl 4-(1H-1,2,4-triazol-5-yl)butanoate
CID 57315621
cyclohexyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 57466408
4-(1H-1,2,4-triazol-3-yl)butanoic acid
CID 61360424
5-(4H-1,2,4-triazol-3-yl)pentanoic acid
CID 61360827
ethyl 3-oxo-7-(1H-1,2,4-triazol-5-yl)heptanoate
CID 70345028
ethyl 3-oxo-6-(1H-1,2,4-triazol-5-yl)hexanoate
CID 70345133
ethyl 3-oxo-5-(1H-1,2,4-triazol-5-yl)pentanoate
CID 70345353

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
The IUPAC name of methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate (CID 86726537) is methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate.
What is the SMILES notation for methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
The canonical SMILES for methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate is COC(=O)CCCCc1ncn[nH]1.
What is the InChIKey of methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
The InChIKey is MDUPGSVZADYURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-13-8(12)5-3-2-4-7-9-6-10-11-7/h6H,2-5H2,1H3,(H,9,10,11).
What are the key properties of methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate?
methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate has a molecular weight of 183.21 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-1,2,4-triazol-5-yl)pentanoate is sourced from PubChem (CID 86726537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).