ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate

C14H23N3O2 — CID 79471164

IUPACethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C)nn2C)CCCCCC1
InChIInChI=1S/C14H23N3O2/c1-4-19-13(18)14(9-7-5-6-8-10-14)12-15-11(2)16-17(12)3/h4-10H2,1-3H3
InChIKeyPFWHNVMPXPCKDL-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.28
Rot. Bonds3

About ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate

ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate (PubChem CID 79471164) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
PubChem CID79471164
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C)nn2C)CCCCCC1
InChIInChI=1S/C14H23N3O2/c1-4-19-13(18)14(9-7-5-6-8-10-14)12-15-11(2)16-17(12)3/h4-10H2,1-3H3
InChIKeyPFWHNVMPXPCKDL-UHFFFAOYSA-N
XLogP2.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate (CID 79471164) is ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate is CCOC(=O)C1(c2nc(C)nn2C)CCCCCC1.
What is the InChIKey of ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The InChIKey is PFWHNVMPXPCKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-19-13(18)14(9-7-5-6-8-10-14)12-15-11(2)16-17(12)3/h4-10H2,1-3H3.
What are the key properties of ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate is sourced from PubChem (CID 79471164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).