2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate

C9H15N3O2 — CID 2783857

IUPAC2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)COC(=O)C(C)n1cncn1
InChIInChI=1S/C9H15N3O2/c1-7(2)4-14-9(13)8(3)12-6-10-5-11-12/h5-8H,4H2,1-3H3
InChIKeyNOIIQWNFGAVWHA-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.04
Rot. Bonds4

About 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate

2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate (PubChem CID 2783857) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
PubChem CID2783857
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)COC(=O)C(C)n1cncn1
InChIInChI=1S/C9H15N3O2/c1-7(2)4-14-9(13)8(3)12-6-10-5-11-12/h5-8H,4H2,1-3H3
InChIKeyNOIIQWNFGAVWHA-UHFFFAOYSA-N
XLogP1.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate (CID 2783857) is 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate is CC(C)COC(=O)C(C)n1cncn1.
What is the InChIKey of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is NOIIQWNFGAVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)4-14-9(13)8(3)12-6-10-5-11-12/h5-8H,4H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate?
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 197.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 2783857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).