pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate

C9H15N3O2 — CID 144522135

IUPACpentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESCCC(CC)OC(=O)Cc1ncn[nH]1
InChIInChI=1S/C9H15N3O2/c1-3-7(4-2)14-9(13)5-8-10-6-11-12-8/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyPKFJXSABDHPKMR-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.08
Rot. Bonds5

About pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate

pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate (PubChem CID 144522135) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Namepentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate
PubChem CID144522135
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namepentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESCCC(CC)OC(=O)Cc1ncn[nH]1
InChIInChI=1S/C9H15N3O2/c1-3-7(4-2)14-9(13)5-8-10-6-11-12-8/h6-7H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyPKFJXSABDHPKMR-UHFFFAOYSA-N
XLogP1.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate (CID 144522135) is pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate is CCC(CC)OC(=O)Cc1ncn[nH]1.
What is the InChIKey of pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is PKFJXSABDHPKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-7(4-2)14-9(13)5-8-10-6-11-12-8/h6-7H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate?
pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 197.24 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-(1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 144522135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).