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

C8H13N3O2 — CID 58189034

IUPACmethyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCOC(=O)Cc1nc(C(C)C)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(2)8-9-6(10-11-8)4-7(12)13-3/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyVOTAQXRROBDDBK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.64
Rot. Bonds3

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

methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 58189034) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID58189034
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate
SMILESCOC(=O)Cc1nc(C(C)C)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(2)8-9-6(10-11-8)4-7(12)13-3/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyVOTAQXRROBDDBK-UHFFFAOYSA-N
XLogP0.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate (CID 58189034) is methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is COC(=O)Cc1nc(C(C)C)n[nH]1.
What is the InChIKey of methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is VOTAQXRROBDDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)8-9-6(10-11-8)4-7(12)13-3/h5H,4H2,1-3H3,(H,9,10,11).
What are the key properties of methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate?
methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 183.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 58189034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).