tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate

C11H18N4O2 — CID 122431420

IUPACtert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(c2ncn[nH]2)C1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-8-4-7(5-8)9-12-6-13-15-9/h6-8H,4-5H2,1-3H3,(H,14,16)(H,12,13,15)
InChIKeyYITXFDMJOQBQQA-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.58
Rot. Bonds2

About tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate

tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate (PubChem CID 122431420) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate
PubChem CID122431420
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(c2ncn[nH]2)C1
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-8-4-7(5-8)9-12-6-13-15-9/h6-8H,4-5H2,1-3H3,(H,14,16)(H,12,13,15)
InChIKeyYITXFDMJOQBQQA-UHFFFAOYSA-N
XLogP1.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate (CID 122431420) is tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(c2ncn[nH]2)C1.
What is the InChIKey of tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate?
The InChIKey is YITXFDMJOQBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)14-8-4-7(5-8)9-12-6-13-15-9/h6-8H,4-5H2,1-3H3,(H,14,16)(H,12,13,15).
What are the key properties of tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate?
tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate is sourced from PubChem (CID 122431420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).