ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate

C10H17N3O2 — CID 18802137

IUPACethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CC(C)C)n[nH]1
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)6-9-11-8(12-13-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyRHMOSNRXAMWHKM-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.11
Rot. Bonds5

About ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 18802137) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID18802137
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CC(C)C)n[nH]1
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)6-9-11-8(12-13-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,11,12,13)
InChIKeyRHMOSNRXAMWHKM-UHFFFAOYSA-N
XLogP1.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate (CID 18802137) is ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(CC(C)C)n[nH]1.
What is the InChIKey of ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is RHMOSNRXAMWHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-15-10(14)6-9-11-8(12-13-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,11,12,13).
What are the key properties of ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 211.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 18802137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).