methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate

C15H25N3O2 — CID 54377511

IUPACmethyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate
SMILESCOC(=O)CCCCn1nc(C)nc1C1CCCCC1
InChIInChI=1S/C15H25N3O2/c1-12-16-15(13-8-4-3-5-9-13)18(17-12)11-7-6-10-14(19)20-2/h13H,3-11H2,1-2H3
InChIKeyUXOPUGBMLSDXNS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds6

About methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate

methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate (PubChem CID 54377511) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate
PubChem CID54377511
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Namemethyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate
SMILESCOC(=O)CCCCn1nc(C)nc1C1CCCCC1
InChIInChI=1S/C15H25N3O2/c1-12-16-15(13-8-4-3-5-9-13)18(17-12)11-7-6-10-14(19)20-2/h13H,3-11H2,1-2H3
InChIKeyUXOPUGBMLSDXNS-UHFFFAOYSA-N
XLogP2.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(cyclohexylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 74244921
Methyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 82568020
Ethyl 3-cyclohexyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 168894245
Ethyl 1-[(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 53541168
3-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 55111658
4-(5-Tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
CID 55156730
3-Methyl-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
CID 55156941
2-[1-[(2,5-Dimethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 62697410
2-[1-[(2-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 62720352
2-[1-[(2-Methyl-5-propyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 62720698
5-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62720750
2-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62720751

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate?
The IUPAC name of methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate (CID 54377511) is methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate.
What is the SMILES notation for methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate?
The canonical SMILES for methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate is COC(=O)CCCCn1nc(C)nc1C1CCCCC1.
What is the InChIKey of methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate?
The InChIKey is UXOPUGBMLSDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12-16-15(13-8-4-3-5-9-13)18(17-12)11-7-6-10-14(19)20-2/h13H,3-11H2,1-2H3.
What are the key properties of methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate?
methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate has a molecular weight of 279.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-cyclohexyl-3-methyl-1,2,4-triazol-1-yl)pentanoate is sourced from PubChem (CID 54377511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).