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

C12H19N3O3 — CID 19966863

IUPACmethyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C12H19N3O3/c1-18-11(16)7-4-9-2-5-10(6-3-9)15-8-13-14-12(15)17/h8-10H,2-7H2,1H3,(H,14,17)
InChIKeyHPTXYEJMQVFHGW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.26
Rot. Bonds4

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

methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate (PubChem CID 19966863) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate
PubChem CID19966863
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(n2cn[nH]c2=O)CC1
InChIInChI=1S/C12H19N3O3/c1-18-11(16)7-4-9-2-5-10(6-3-9)15-8-13-14-12(15)17/h8-10H,2-7H2,1H3,(H,14,17)
InChIKeyHPTXYEJMQVFHGW-UHFFFAOYSA-N
XLogP1.26
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate (CID 19966863) is methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate is COC(=O)CCC1CCC(n2cn[nH]c2=O)CC1.
What is the InChIKey of methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
The InChIKey is HPTXYEJMQVFHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-11(16)7-4-9-2-5-10(6-3-9)15-8-13-14-12(15)17/h8-10H,2-7H2,1H3,(H,14,17).
What are the key properties of methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate?
methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-oxo-1H-1,2,4-triazol-4-yl)cyclohexyl]propanoate is sourced from PubChem (CID 19966863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).