ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate

C8H13N3O2 — CID 63355891

IUPACethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)7-9-6(5(2)3)10-11-7/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyLFMSYFNEJPPXKL-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.10
Rot. Bonds3

About ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate

ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63355891) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate
PubChem CID63355891
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C8H13N3O2/c1-4-13-8(12)7-9-6(5(2)3)10-11-7/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyLFMSYFNEJPPXKL-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate (CID 63355891) is ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C(C)C)n1.
What is the InChIKey of ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is LFMSYFNEJPPXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-4-13-8(12)7-9-6(5(2)3)10-11-7/h5H,4H2,1-3H3,(H,9,10,11).
What are the key properties of ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63355891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).