methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate

C14H21N3O3 — CID 174295393

IUPACmethyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2c(C)nnc2C=O)CC1
InChIInChI=1S/C14H21N3O3/c1-10-15-16-13(9-18)17(10)12-6-3-11(4-7-12)5-8-14(19)20-2/h9,11-12H,3-8H2,1-2H3
InChIKeyHIANFFDTIHBTAW-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.08
Rot. Bonds5

About methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate

methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate (PubChem CID 174295393) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
PubChem CID174295393
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2c(C)nnc2C=O)CC1
InChIInChI=1S/C14H21N3O3/c1-10-15-16-13(9-18)17(10)12-6-3-11(4-7-12)5-8-14(19)20-2/h9,11-12H,3-8H2,1-2H3
InChIKeyHIANFFDTIHBTAW-UHFFFAOYSA-N
XLogP2.08
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.08
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-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate (CID 174295393) is methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate is COC(=O)CCC1CCC(n2c(C)nnc2C=O)CC1.
What is the InChIKey of methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The InChIKey is HIANFFDTIHBTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-15-16-13(9-18)17(10)12-6-3-11(4-7-12)5-8-14(19)20-2/h9,11-12H,3-8H2,1-2H3.
What are the key properties of methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
methyl 3-[4-(3-formyl-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate has a molecular weight of 279.34 g/mol, XLogP of 2.08, 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-5-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate is sourced from PubChem (CID 174295393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).