ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate

C13H23N3O2 — CID 79471185

IUPACethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nncn1C(C)C
InChIInChI=1S/C13H23N3O2/c1-6-18-13(17)11(7-9(2)3)12-15-14-8-16(12)10(4)5/h8-11H,6-7H2,1-5H3
InChIKeyZKWITNRPFLUMFM-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate

ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate (PubChem CID 79471185) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate
PubChem CID79471185
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nncn1C(C)C
InChIInChI=1S/C13H23N3O2/c1-6-18-13(17)11(7-9(2)3)12-15-14-8-16(12)10(4)5/h8-11H,6-7H2,1-5H3
InChIKeyZKWITNRPFLUMFM-UHFFFAOYSA-N
XLogP2.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate (CID 79471185) is ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate is CCOC(=O)C(CC(C)C)c1nncn1C(C)C.
What is the InChIKey of ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate?
The InChIKey is ZKWITNRPFLUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-18-13(17)11(7-9(2)3)12-15-14-8-16(12)10(4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate?
ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate has a molecular weight of 253.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate is sourced from PubChem (CID 79471185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).