methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate

C13H19N3O3 — CID 174296010

IUPACmethyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2cnnc2C=O)CC1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)7-4-10-2-5-11(6-3-10)16-9-14-15-12(16)8-17/h8-11H,2-7H2,1H3
InChIKeyGTISUUIGLRXDAJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.78
Rot. Bonds5

About methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate

methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate (PubChem CID 174296010) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
PubChem CID174296010
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2cnnc2C=O)CC1
InChIInChI=1S/C13H19N3O3/c1-19-13(18)7-4-10-2-5-11(6-3-10)16-9-14-15-12(16)8-17/h8-11H,2-7H2,1H3
InChIKeyGTISUUIGLRXDAJ-UHFFFAOYSA-N
XLogP1.78
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate (CID 174296010) is methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate is COC(=O)CCC1CCC(n2cnnc2C=O)CC1.
What is the InChIKey of methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The InChIKey is GTISUUIGLRXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13(18)7-4-10-2-5-11(6-3-10)16-9-14-15-12(16)8-17/h8-11H,2-7H2,1H3.
What are the key properties of methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate has a molecular weight of 265.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-formyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate is sourced from PubChem (CID 174296010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).