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

C12H20N4O2 — CID 79471257

IUPACethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(N)n[nH]2)CCCCCC1
InChIInChI=1S/C12H20N4O2/c1-2-18-10(17)12(7-5-3-4-6-8-12)9-14-11(13)16-15-9/h2-8H2,1H3,(H3,13,14,15,16)
InChIKeySXXCFFXUASKZBQ-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.54
Rot. Bonds3

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

ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate (PubChem CID 79471257) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate
PubChem CID79471257
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nameethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(N)n[nH]2)CCCCCC1
InChIInChI=1S/C12H20N4O2/c1-2-18-10(17)12(7-5-3-4-6-8-12)9-14-11(13)16-15-9/h2-8H2,1H3,(H3,13,14,15,16)
InChIKeySXXCFFXUASKZBQ-UHFFFAOYSA-N
XLogP1.54
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate (CID 79471257) is ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate is CCOC(=O)C1(c2nc(N)n[nH]2)CCCCCC1.
What is the InChIKey of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate?
The InChIKey is SXXCFFXUASKZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-18-10(17)12(7-5-3-4-6-8-12)9-14-11(13)16-15-9/h2-8H2,1H3,(H3,13,14,15,16).
What are the key properties of ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate?
ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate is sourced from PubChem (CID 79471257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).