methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate

C17H21N3O3 — CID 24949077

IUPACmethyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(C(=O)CCCCCCc2ccccc2)n[nH]1
InChIInChI=1S/C17H21N3O3/c1-23-17(22)16-18-15(19-20-16)14(21)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,18,19,20)
InChIKeyRCJFPNLJQPMOKH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.97
Rot. Bonds9

About methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate

methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 24949077) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID24949077
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(C(=O)CCCCCCc2ccccc2)n[nH]1
InChIInChI=1S/C17H21N3O3/c1-23-17(22)16-18-15(19-20-16)14(21)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,18,19,20)
InChIKeyRCJFPNLJQPMOKH-UHFFFAOYSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[6-(7-phenylheptanoyl)pyridazin-3-yl]pyridine-2-carboxylate
CID 24950528
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
15-phenylpentadecanoic acid
CID 2737151
N-methyl-9-phenylnonanamide
CID 118028570
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
13-phenyltridecane-2,4-dione
CID 19792481
methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate
CID 51041858
oxo-bis(2-oxo-7-phenylheptoxy)phosphanium
CID 70638473
3-methoxy-7-phenylhept-2-enoic acid
CID 71400862
methyl 4-(5-phenylpentanoylamino)thiophene-3-carboxylate
CID 68688775
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate (CID 24949077) is methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)n[nH]1.
What is the InChIKey of methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is RCJFPNLJQPMOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-17(22)16-18-15(19-20-16)14(21)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,18,19,20).
What are the key properties of methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate?
methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 24949077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).