ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate

C9H13N3O2 — CID 79471327

IUPACethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ncn[nH]2)CCC1
InChIInChI=1S/C9H13N3O2/c1-2-14-8(13)9(4-3-5-9)7-10-6-11-12-7/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyMIYDKWICGJUJMU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.79
Rot. Bonds3

About ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate

ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate (PubChem CID 79471327) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
PubChem CID79471327
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ncn[nH]2)CCC1
InChIInChI=1S/C9H13N3O2/c1-2-14-8(13)9(4-3-5-9)7-10-6-11-12-7/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyMIYDKWICGJUJMU-UHFFFAOYSA-N
XLogP0.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate (CID 79471327) is ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2ncn[nH]2)CCC1.
What is the InChIKey of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
The InChIKey is MIYDKWICGJUJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-14-8(13)9(4-3-5-9)7-10-6-11-12-7/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate?
ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-1,2,4-triazol-5-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79471327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).