methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate

C14H23N3O2 — CID 112569546

IUPACmethyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate
SMILESCOC(=O)C(c1nncn1CC(C)C)C1CCCC1
InChIInChI=1S/C14H23N3O2/c1-10(2)8-17-9-15-16-13(17)12(14(18)19-3)11-6-4-5-7-11/h9-12H,4-8H2,1-3H3
InChIKeyNMDODPZUPATHJC-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.38
Rot. Bonds5

About methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate

methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 112569546) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate
PubChem CID112569546
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Namemethyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate
SMILESCOC(=O)C(c1nncn1CC(C)C)C1CCCC1
InChIInChI=1S/C14H23N3O2/c1-10(2)8-17-9-15-16-13(17)12(14(18)19-3)11-6-4-5-7-11/h9-12H,4-8H2,1-3H3
InChIKeyNMDODPZUPATHJC-UHFFFAOYSA-N
XLogP2.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate (CID 112569546) is methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate is COC(=O)C(c1nncn1CC(C)C)C1CCCC1.
What is the InChIKey of methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is NMDODPZUPATHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)8-17-9-15-16-13(17)12(14(18)19-3)11-6-4-5-7-11/h9-12H,4-8H2,1-3H3.
What are the key properties of methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate?
methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 265.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 112569546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).